Veramarine



Compound IDCDAMM01894
Common nameVeramarine
IUPAC name6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacos-17-ene-10,12,20-triol
Molecular formulaC27H43NO3

Experimental data

Retention time18.09
Adduct[M+H]+
Actual mz430.325
Theoretical mz430.331
Error14.58
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.7967

Identifiers and class information

Inchi keyRMMINDRCVQZDMN-CLNJSIIINA-N
SmilesOC1CC2=CCC3C4CC(O)C5C(CN6CC(C)CCC6C5(O)C)C4CC3C2(C)CC1
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Plant source

  • Curcuma longa L.

    • Pharmacokinetic properties

    Number of descriptor values(#stars)1
    Number of non-conjugated amine groups (#amine)1
    Number of amidine and guanidine groups (#amidine)0
    Number of carboxylic acid groups (#acid)0
    Number of non-conjugated amide groups (#amide)0
    Number of rotatable bonds (#rotor)3
    Number of reactive functional groups (#rtvFG)0
    Predicted central nervous system activity (CNS)0
    Molecular weight (mol_MW)429.642
    Computed dipole moment(dipole)4.498
    Total solvent accessible surface area (SASA)740.084
    Hydrophobic component of SASA (FOSA)617.904
    Hydrophilic component of SASA (FISA)97.063
    Pie component of the SASA (PISA)25.117
    Weakly polar component of the SASA (WPSA)0
    Total solvent accesible volume (volume)1396.26
    Number of hydrogen bond donors (donorHB)3
    Number of hydrogen bond acceptors (accptHB)6.15
    Free energy of solvation of dipole (dip^2/V)0.0144892
    Index of cohesive interaction in solids (ACxDN^.5/SA)0.0143931
    Globularity descriptor (glob)0.81632
    Predicted polarizability in cubic angstroms (QPpolrz)48.038
    Predicted hexadecane/gas partition coefficient (QPlogPC16)12.718
    Predicted octanol/gas partition coefficient (QPlogPoct)23.448
    Predicted water/gas partition coefficient (QPlogPw)12.121
    Predicted octanol/water partition coefficient (QPlogPo/w)3.979
    Predicted aqueous solubility (QPlogS)-5.548
    Conformation-independent predicted aqueous solubility (CIQPlogS)-4.36
    Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.35
    Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)296.723
    Predicted brain/blood partition coefficient (QPlogBB)-0.19
    Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)147.199
    Predicted skin permeability, log Kp (QPlogKp)-4.994
    PM3 calculated ionization potential (IP(ev))9.082
    PM3 calculated electron affinity (EA(eV))-1.059
    Number of likely metabolic reactions (#metab)5
    Prediction of binding to human serum albumin (QPlogKhsa)0.969
    Predicted qualitative human oral absorption (HumanOralAbsorption)3
    Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)94.492
    Solvent-accessible surface area of fluorine atoms (SAFluorine)0
    Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
    Van der Waals surface area (PSA)60.622
    Number of nitrogen and oxygen atoms (#NandO)4
    Number of violations of Lipinski’s rule of five (RuleOfFive)0
    Number of violations of Jorgensen’s rule of three (RuleOfThree)0

    Compound-target network

    Cytoscape Graph

    Protein targets associated with phytocompound

    Uniprot ID Gene name Target name TTD_ID Prediction source
    P11229CHRM1Muscarinic acetylcholine receptor M1T28893SwissTargetPrediction
    P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
    Q99720SIGMAR1Sigma opioid receptorT46360SwissTargetPrediction
    Q15125EBPAnti-estrogen binding site (AEBS)T25317SwissTargetPrediction and SEA
    P27487DPP4Dipeptidyl peptidase IVT31391SwissTargetPrediction
    P98170XIAPInhibitor of apoptosis protein 3T16769SwissTargetPrediction
    P31213SRD5A2Steroid 5-alpha-reductase 2T71390SwissTargetPrediction and SEA
    P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
    P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
    P34969HTR7Serotonin 7 (5-HT7) receptorT79062SwissTargetPrediction
    P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
    Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
    P10275ARAndrogen ReceptorT11211SEA
    Q92731ESR2Estrogen receptor betaT80896SEA
    P35968KDRVascular endothelial growth factor receptor 2T80975SwissTargetPrediction
    P08185SERPINA6Corticosteroid binding globulinT88452SEA
    P11511CYP19A1Cytochrome P450 19A1T13260SwissTargetPrediction
    P51681CCR5C-C chemokine receptor type 5T09960SwissTargetPrediction
    P07339CTSDCathepsin DT67102SwissTargetPrediction
    Q9UHC9NPC1L1Niemann-Pick C1-like protein 1T33901SwissTargetPrediction and SEA
    P03372ESR1Estrogen receptor alphaT02506SEA
    Q13133NR1H3LXR-alphaT52297SEA
    Q15465SHHSonic hedgehog protein (by homology)T12075SwissTargetPrediction and SEA
    P07550ADRB2Adrenergic receptor betaT52522SwissTargetPrediction
    P13945ADRB3Beta-3 adrenergic receptorT51408SwissTargetPrediction
    P35372OPRM1Mu opioid receptorT47768SwissTargetPrediction
    P41145OPRK1Kappa Opioid receptorT60693SwissTargetPrediction
    P56817BACE1Beta-secretase 1T79031SwissTargetPrediction
    O14965AURKASerine/threonine-protein kinase Aurora-AT87675SwissTargetPrediction
    O75874IDH1Isocitrate dehydrogenase [NADP] cytoplasmicT69563SwissTargetPrediction
    P08172CHRM2Muscarinic acetylcholine receptor M2T46185SwissTargetPrediction
    P35270SPRSubstance-P receptorT47094SwissTargetPrediction
    Q92847GHSRGhrelin receptorT59604SwissTargetPrediction
    P41143OPRD1Delta opioid receptorT58992SwissTargetPrediction
    Q13489BIRC3Baculoviral IAP repeat-containing protein 3T35173SwissTargetPrediction
    Q13490BIRC2Baculoviral IAP repeat-containing protein 2T84780SwissTargetPrediction
    P11413G6PDGlucose-6-phosphate 1-dehydrogenaseT63484SEA
    P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction and SEA
    O75116ROCK2Rho-associated protein kinase 2T06093SwissTargetPrediction
    P31749AKT1Serine/threonine-protein kinase AKTT67619SwissTargetPrediction
    P32246CCR1C-C chemokine receptor type 1T16016SwissTargetPrediction
    P10721KITStem cell growth factor receptorT57700SwissTargetPrediction
    P33981TTKDual specificity protein kinase TTKT74977SwissTargetPrediction
    P47898HTR5ASerotonin 5a (5-HT5a) receptorT15571SwissTargetPrediction
    Q05655PRKCDProtein kinase C deltaT44861SwissTargetPrediction
    P04062GBABeta-glucocerebrosidaseT84173SwissTargetPrediction
    P41146OPRL1Nociceptin receptorT52921SwissTargetPrediction
    P24557TBXAS1Thromboxane-A synthaseT78356SwissTargetPrediction
    Q00987MDM2p53-binding protein Mdm-2T00176SwissTargetPrediction
    P31751AKT2Serine/threonine-protein kinase AKT2T94621SwissTargetPrediction
    Q9Y243AKT3Serine/threonine-protein kinase AKTT71266SwissTargetPrediction
    Q13976PRKG1cGMP-dependent protein kinase 1 betaT78543SwissTargetPrediction and SEA
    Q04759PRKCQProtein kinase C thetaT23995SwissTargetPrediction
    P60568IL2Interleukin-2T61698SEA
    O15439ABCC4Multidrug resistance protein 4T39919SEA

    Target associated diseases

    TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
    T28893DI0001Abdominal pelvic pain[ICD-11: MD81]P11229CHRM1
    T28893DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11229CHRM1
    T28893DI0101Corneal disease[ICD-11: 9A76-9A78]P11229CHRM1
    T28893DI0129Dystonic disorder[ICD-11: 8A02]P11229CHRM1
    T28893DI0154Functional bladder disorder[ICD-11: GC50]P11229CHRM1
    T28893DI0157Gastric ulcer[ICD-11: DA60]P11229CHRM1
    T28893DI0166Glaucoma[ICD-11: 9C61]P11229CHRM1
    T28893DI0186Hyperhidrosis[ICD-11: EE00]P11229CHRM1
    T28893DI0218Irritable bowel syndrome[ICD-11: DD91]P11229CHRM1
    T28893DI0331Parkinsonism[ICD-11: 8A00]P11229CHRM1
    T28893DI0333Peptic ulcer[ICD-11: DA61]P11229CHRM1
    T28893DI0371Sebaceous gland disorder[ICD-11: ED91]P11229CHRM1
    T06273DI0006Acquired cutaneous blood vessel malformation[ICD-11: EF20]P09874PARP1
    T06273DI0143Fallopian tube cancer[ICD-11: 2C74]P09874PARP1
    T06273DI0321Ovarian cancer[ICD-11: 2C73]P09874PARP1
    T06273DI0334Peritoneal cancer[ICD-11: 2C51]P09874PARP1
    T46360DI0105Cough[ICD-11: MD12]Q99720SIGMAR1
    T25317DI0366Rheumatoid arthritis[ICD-11: FA20]Q15125EBP
    T31391DI0009Acute diabete complication[ICD-11: 5A2Y]P27487DPP4
    T31391DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P27487DPP4
    T16769DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]P98170XIAP
    T71390DI0348Prostate hyperplasia[ICD-11: GA90]P31213SRD5A2
    T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
    T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
    T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
    T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
    T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
    T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
    T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
    T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
    T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
    T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
    T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
    T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
    T79062DI0025Alzheimer disease[ICD-11: 8A20]P34969HTR7
    T79062DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P34969HTR7
    T79062DI0051Bipolar disorder[ICD-11: 6A60]P34969HTR7
    T79062DI0117Depression[ICD-11: 6A70-6A7Z]P34969HTR7
    T79062DI0265Mild neurocognitive disorder[ICD-11: 6D71]P34969HTR7
    T79062DI0331Parkinsonism[ICD-11: 8A00]P34969HTR7
    T79062DI0370Schizophrenia[ICD-11: 6A20]P34969HTR7
    T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
    T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
    T55959DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]Q01959SLC6A3
    T55959DI0051Bipolar disorder[ICD-11: 6A60]Q01959SLC6A3
    T55959DI0101Corneal disease[ICD-11: 9A76-9A78]Q01959SLC6A3
    T55959DI0290Narcolepsy[ICD-11: 7A20]Q01959SLC6A3
    T55959DI0308Obesity[ICD-11: 5B80-5B81]Q01959SLC6A3
    T55959DI0331Parkinsonism[ICD-11: 8A00]Q01959SLC6A3
    T11211DI0005Acne vulgaris[ICD-11: ED80]P10275AR
    T11211DI0012Acute myeloid leukaemia[ICD-11: 2A60]P10275AR
    T11211DI0021Alcoholic liver disease[ICD-11: DB94]P10275AR
    T11211DI0062Breast cancer[ICD-11: 2C60-2C6Y]P10275AR
    T11211DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P10275AR
    T11211DI0145Female pelvic pain[ICD-11: GA34]P10275AR
    T11211DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P10275AR
    T11211DI0237Low bone mass disorder[ICD-11: FB83]P10275AR
    T11211DI0247Mammary tumour[ICD-11: 2C60-2C6Z]P10275AR
    T11211DI0346Prostate cancer[ICD-11: 2C82]P10275AR
    T11211DI0401Testicular dysfunction[ICD-11: 5A81]P10275AR
    T80896DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q92731ESR2
    T80896DI0108Cushing syndrome[ICD-11: 5A70]Q92731ESR2
    T80896DI0254Menopausal disorder[ICD-11: GA30]Q92731ESR2
    T80896DI0432Vasomotor/allergic rhinitis[ICD-11: CA08]Q92731ESR2
    T80975DI0062Breast cancer[ICD-11: 2C60-2C6Y]P35968KDR
    T80975DI0095Colorectal cancer[ICD-11: 2B91]P35968KDR
    T80975DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P35968KDR
    T80975DI0244Malignant digestive organ neoplasm[ICD-11: 2C11]P35968KDR
    T80975DI0361Renal cell carcinoma[ICD-11: 2C90]P35968KDR
    T80975DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P35968KDR
    T80975DI0395Stomach cancer[ICD-11: 2B72]P35968KDR
    T80975DI0403Thrombocytopenia[ICD-11: 3B64]P35968KDR
    T80975DI0407Thyroid cancer[ICD-11: 2D10]P35968KDR
    T88452DI0037Asthma[ICD-11: CA23]P08185SERPINA6
    T88452DI0339Postoperative inflammation[ICD-11: 1A00-CA43]P08185SERPINA6
    T88452DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08185SERPINA6
    T13260DI0062Breast cancer[ICD-11: 2C60-2C6Y]P11511CYP19A1
    T13260DI0108Cushing syndrome[ICD-11: 5A70]P11511CYP19A1
    T09960DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P51681CCR5
    T67102DI0275Multiple sclerosis[ICD-11: 8A40]P07339CTSD
    T33901DI0188Hyper-lipoproteinaemia[ICD-11: 5C80]Q9UHC9NPC1L1
    T02506DI0106COVID-19[ICD-11: 1D6Y]P03372ESR1
    T52297DI0117Depression[ICD-11: 6A70-6A7Z]Q13133NR1H3
    T52522DI0037Asthma[ICD-11: CA23]P07550ADRB2
    T52522DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P07550ADRB2
    T52522DI0097Conduction disorder[ICD-11: BC63]P07550ADRB2
    T52522DI0344Preterm labour/delivery[ICD-11: JB00]P07550ADRB2
    T52522DI0387Sleep-related breathing disorder[ICD-11: 7A4Z]P07550ADRB2
    T51408DI0030Angina pectoris[ICD-11: BA40]P13945ADRB3
    T51408DI0037Asthma[ICD-11: CA23]P13945ADRB3
    T51408DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P13945ADRB3
    T51408DI0129Dystonic disorder[ICD-11: 8A02]P13945ADRB3
    T51408DI0154Functional bladder disorder[ICD-11: GC50]P13945ADRB3
    T51408DI0190Hypertension[ICD-11: BA00-BA04]P13945ADRB3
    T51408DI0331Parkinsonism[ICD-11: 8A00]P13945ADRB3
    T47768DI0013Acute pain[ICD-11: MG31]P35372OPRM1
    T47768DI0059Bowel habit change[ICD-11: ME05]P35372OPRM1
    T47768DI0087Chronic pain[ICD-11: MG30]P35372OPRM1
    T47768DI0101Corneal disease[ICD-11: 9A76-9A78]P35372OPRM1
    T47768DI0105Cough[ICD-11: MD12]P35372OPRM1
    T47768DI0117Depression[ICD-11: 6A70-6A7Z]P35372OPRM1
    T47768DI0124Digestive system disease[ICD-11: DE2Z]P35372OPRM1
    T47768DI0218Irritable bowel syndrome[ICD-11: DD91]P35372OPRM1
    T47768DI0228Large intestine motility disorder[ICD-11: DB32]P35372OPRM1
    T47768DI0317Opioid use disorder[ICD-11: 6C43]P35372OPRM1
    T47768DI0324Pain[ICD-11: MG30-MG3Z]P35372OPRM1
    T47768DI0349Pruritus[ICD-11: EC90]P35372OPRM1
    T47768DI0374Sensation disturbance[ICD-11: MB40]P35372OPRM1
    T60693DI0304Non-specific cutaneous vascular symptom[ICD-11: ME64]P41145OPRK1
    T60693DI0324Pain[ICD-11: MG30-MG3Z]P41145OPRK1
    T60693DI0349Pruritus[ICD-11: EC90]P41145OPRK1
    T79031DI0025Alzheimer disease[ICD-11: 8A20]P56817BACE1
    T87675DI0009Acute diabete complication[ICD-11: 5A2Y]O14965AURKA
    T87675DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]O14965AURKA
    T69563DI0012Acute myeloid leukaemia[ICD-11: 2A60]O75874IDH1
    T46185DI0037Asthma[ICD-11: CA23]P08172CHRM2
    T46185DI0166Glaucoma[ICD-11: 9C61]P08172CHRM2
    T46185DI0278Muscle disorder[ICD-11: FB32-FB3Z]P08172CHRM2
    T46185DI0333Peptic ulcer[ICD-11: DA61]P08172CHRM2
    T46185DI0362Respiratory system disease[ICD-11: CB40-CB7Z]P08172CHRM2
    T46185DI0371Sebaceous gland disorder[ICD-11: ED91]P08172CHRM2
    T47094DI0117Depression[ICD-11: 6A70-6A7Z]P35270SPR
    T47094DI0293Nausea/vomiting[ICD-11: MD90]P35270SPR
    T59604DI0087Chronic pain[ICD-11: MG30]Q92847GHSR
    T59604DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]Q92847GHSR
    T58992DI0059Bowel habit change[ICD-11: ME05]P41143OPRD1
    T58992DI0218Irritable bowel syndrome[ICD-11: DD91]P41143OPRD1
    T58992DI0324Pain[ICD-11: MG30-MG3Z]P41143OPRD1
    T35173DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13489BIRC3
    T84780DI0259Metastatic lymph node neoplasm[ICD-11: 2D60]Q13490BIRC2
    T63484DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P11413G6PD
    T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
    T06093DI0168Graft-versus-host disease[ICD-11: 4B24]O75116ROCK2
    T67619DI0062Breast cancer[ICD-11: 2C60-2C6Y]P31749AKT1
    T16016DI0120Diabetes mellitus[ICD-11: 5A10]P32246CCR1
    T16016DI0366Rheumatoid arthritis[ICD-11: FA20]P32246CCR1
    T57700DI0058Bone/articular cartilage neoplasm[ICD-11: 2F7B]P10721KIT
    T57700DI0095Colorectal cancer[ICD-11: 2B91]P10721KIT
    T57700DI0160Gastrointestinal stromal tumour[ICD-11: 2B5B]P10721KIT
    T57700DI0250Mature B-cell lymphoma[ICD-11: 2A85]P10721KIT
    T57700DI0286Myeloproliferative neoplasm[ICD-11: 2A20]P10721KIT
    T57700DI0361Renal cell carcinoma[ICD-11: 2C90]P10721KIT
    T57700DI0403Thrombocytopenia[ICD-11: 3B64]P10721KIT
    T74977DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P33981TTK
    T15571DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P47898HTR5A
    T44861DI0287Myocardial infarction[ICD-11: BA41-BA43]Q05655PRKCD
    T84173DI0257Metabolic disorder[ICD-11: 5C50-5D2Z]P04062GBA
    T52921DI0039Atopic eczema[ICD-11: EA80]P41146OPRL1
    T52921DI0117Depression[ICD-11: 6A70-6A7Z]P41146OPRL1
    T52921DI0173Headache[ICD-11: 8A80-8A84]P41146OPRL1
    T52921DI0175Heart failure[ICD-11: BD10-BD1Z]P41146OPRL1
    T78356DI0030Angina pectoris[ICD-11: BA40]P24557TBXAS1
    T00176DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q00987MDM2
    T00176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q00987MDM2
    T71266DI0062Breast cancer[ICD-11: 2C60-2C6Y]Q9Y243AKT3
    T23995DI0413Transplant rejection[ICD-11: NE84]Q04759PRKCQ
    T61698DI0275Multiple sclerosis[ICD-11: 8A40]P60568IL2
    T61698DI0361Renal cell carcinoma[ICD-11: 2C90]P60568IL2

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