Astraverrucin V



Compound IDCDAMM02498
Common nameAstraverrucin V
IUPAC name[2-[[9,14-dihydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-3-hydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl] acetate
Molecular formulaC44H72O15

Experimental data

Retention time9.3
Adduct[M+Na]+
Actual mz863.476
Theoretical mz863.476
Error0.37
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.593

Identifiers and class information

Inchi keyLGKAGWLVEGCQQV-VENZIQLANA-N
SmilesO=C(OC1C(O)C(OC(CO)C1OC2OC(C)C(O)C(O)C2O)OC3CCC45CC65CCC7(C)C(C(O)CC7(C)C6CC(O)C4C3(C)C)C8(OC(CC8)C(O)(C)C)C)C
SuperclassLipids and lipid-like molecules
ClassSteroids and steroid derivatives

Pharmacokinetic properties

Number of descriptor values(#stars)12
Number of non-conjugated amine groups (#amine)0
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)15
Number of reactive functional groups (#rtvFG)3
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)841.044
Computed dipole moment(dipole)5.684
Total solvent accessible surface area (SASA)1130.81
Hydrophobic component of SASA (FOSA)816.642
Hydrophilic component of SASA (FISA)314.172
Pie component of the SASA (PISA)0
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)2359.72
Number of hydrogen bond donors (donorHB)8
Number of hydrogen bond acceptors (accptHB)22.2
Free energy of solvation of dipole (dip^2/V)0.0136906
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0555273
Globularity descriptor (glob)0.75802
Predicted polarizability in cubic angstroms (QPpolrz)78.65
Predicted hexadecane/gas partition coefficient (QPlogPC16)23.963
Predicted octanol/gas partition coefficient (QPlogPoct)50.864
Predicted water/gas partition coefficient (QPlogPw)34.852
Predicted octanol/water partition coefficient (QPlogPo/w)1.768
Predicted aqueous solubility (QPlogS)-5.918
Conformation-independent predicted aqueous solubility (CIQPlogS)-6.665
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-5.447
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)10.39
Predicted brain/blood partition coefficient (QPlogBB)-3.986
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)3.553
Predicted skin permeability, log Kp (QPlogKp)-5.87
PM3 calculated ionization potential (IP(ev))10.064
PM3 calculated electron affinity (EA(eV))-0.794
Number of likely metabolic reactions (#metab)9
Prediction of binding to human serum albumin (QPlogKhsa)-0.177
Predicted qualitative human oral absorption (HumanOralAbsorption)2
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)16.618
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)226.372
Number of nitrogen and oxygen atoms (#NandO)15
Number of violations of Lipinski’s rule of five (RuleOfFive)3
Number of violations of Jorgensen’s rule of three (RuleOfThree)3

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
P10635CYP2D6Cytochrome P450 2D6T57392SwissTargetPrediction
P14416DRD2Dopamine D2 receptorT67162SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
P41595HTR2BSerotonin 2b (5-HT2b) receptorT31204SwissTargetPrediction
P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
P28222HTR1BSerotonin 1b (5-HT1b) receptorT07806SwissTargetPrediction
P50406HTR6Serotonin 6 (5-HT6) receptorT16691SwissTargetPrediction
P11473VDRVitamin D receptorT34234SwissTargetPrediction
P35462DRD3Dopamine D3 receptorT02551SwissTargetPrediction
P21728DRD1Dopamine D1 receptorT22118SwissTargetPrediction
P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
P25100ADRA1DAlpha-1d adrenergic receptorT53381SwissTargetPrediction
P25105PTAFRPlatelet activating factor receptorT87023SwissTargetPrediction
O43193MLNRMotilin receptorT62306SwissTargetPrediction
P51449RORCNuclear receptor ROR-gammaT25307SwissTargetPrediction
P35348ADRA1AAlpha-1a adrenergic receptorT92609SwissTargetPrediction
P07900HSP90AA1Heat shock protein HSP 90-alphaT18477SwissTargetPrediction
P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction and SEA
P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
P15692VEGFAVascular endothelial growth factor AT20761SwissTargetPrediction
P05230FGF1Acidic fibroblast growth factorT18639SwissTargetPrediction
P09038FGF2Basic fibroblast growth factorT31621SwissTargetPrediction
Q9Y251HPSEHeparanaseT47623SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
P23415GLRA1Glycine receptor subunit alpha-1T50269SwissTargetPrediction
P48167GLRBGlycine receptorT55285SwissTargetPrediction
P17931LGALS3Galectin-3T72038SwissTargetPrediction
P35813PPM1AProtein phosphatase 2C alphaT55260SwissTargetPrediction
Q9HBA0TRPV4Transient receptor potential cation channel subfamily V member 4T64213SwissTargetPrediction
P49768PSEN1Presenilin 1T93105SEA
Q96BI3APH1AGamma-secretaseT99840SEA
Q96BI3APH1AGamma-secretaseT99840SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T57392DI0214Insomnia[ICD-11: 7A00-7A0Z]P10635CYP2D6
T67162DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P14416DRD2
T67162DI0025Alzheimer disease[ICD-11: 8A20]P14416DRD2
T67162DI0037Asthma[ICD-11: CA23]P14416DRD2
T67162DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P14416DRD2
T67162DI0051Bipolar disorder[ICD-11: 6A60]P14416DRD2
T67162DI0063Breathing abnormality[ICD-11: MD11]P14416DRD2
T67162DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]P14416DRD2
T67162DI0073Cerebral ischaemia[ICD-11: 8B1Z]P14416DRD2
T67162DI0117Depression[ICD-11: 6A70-6A7Z]P14416DRD2
T67162DI0124Digestive system disease[ICD-11: DE2Z]P14416DRD2
T67162DI0137Essential hypertension[ICD-11: BA00]P14416DRD2
T67162DI0142Faecal incontinence[ICD-11: ME07]P14416DRD2
T67162DI0156Gangrene[ICD-11: MC85]P14416DRD2
T67162DI0166Glaucoma[ICD-11: 9C61]P14416DRD2
T67162DI0175Heart failure[ICD-11: BD10-BD1Z]P14416DRD2
T67162DI0185Hyperaemia[ICD-11: 9A61-9B7Y]P14416DRD2
T67162DI0190Hypertension[ICD-11: BA00-BA04]P14416DRD2
T67162DI0196Hypotension[ICD-11: BA20-BA21]P14416DRD2
T67162DI0205Inborn porphyrin/heme metabolism error[ICD-11: 5C58]P14416DRD2
T67162DI0214Insomnia[ICD-11: 7A00-7A0Z]P14416DRD2
T67162DI0222Itching[ICD-11: 1F28-1G07]P14416DRD2
T67162DI0264Migraine[ICD-11: 8A80]P14416DRD2
T67162DI0293Nausea/vomiting[ICD-11: MD90]P14416DRD2
T67162DI0324Pain[ICD-11: MG30-MG3Z]P14416DRD2
T67162DI0331Parkinsonism[ICD-11: 8A00]P14416DRD2
T67162DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P14416DRD2
T67162DI0340Postpartum haemorrhage[ICD-11: JA43]P14416DRD2
T67162DI0354Psychotic disorder[ICD-11: 6A20-6A25]P14416DRD2
T67162DI0356Pulmonary hypertension[ICD-11: BB01]P14416DRD2
T67162DI0370Schizophrenia[ICD-11: 6A20]P14416DRD2
T67162DI0396Substance abuse[ICD-11: 6C40]P14416DRD2
T67162DI0408Thyrotoxicosis[ICD-11: 5A02]P14416DRD2
T67162DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P14416DRD2
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
T31204DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P41595HTR2B
T31204DI0117Depression[ICD-11: 6A70-6A7Z]P41595HTR2B
T31204DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P41595HTR2B
T31204DI0354Psychotic disorder[ICD-11: 6A20-6A25]P41595HTR2B
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
T07806DI0264Migraine[ICD-11: 8A80]P28222HTR1B
T07806DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28222HTR1B
T07806DI0354Psychotic disorder[ICD-11: 6A20-6A25]P28222HTR1B
T07806DI0370Schizophrenia[ICD-11: 6A20]P28222HTR1B
T16691DI0025Alzheimer disease[ICD-11: 8A20]P50406HTR6
T16691DI0370Schizophrenia[ICD-11: 6A20]P50406HTR6
T34234DI0083Chronic kidney disease[ICD-11: GB61]P11473VDR
T34234DI0171Hair/hair growth developmental defect[ICD-11: LC30]P11473VDR
T34234DI0189Hyper-parathyroidism[ICD-11: 5A51]P11473VDR
T34234DI0195Hypo-parathyroidism[ICD-11: 5A50]P11473VDR
T34234DI0266Mineral deficiency[ICD-11: 5B5K]P11473VDR
T34234DI0351Psoriasis[ICD-11: EA90]P11473VDR
T34234DI0437Vitamin deficiency[ICD-11: 5B55-5B5F]P11473VDR
T02551DI0051Bipolar disorder[ICD-11: 6A60]P35462DRD3
T02551DI0331Parkinsonism[ICD-11: 8A00]P35462DRD3
T22118DI0003Abortion[ICD-11: JA00]P21728DRD1
T22118DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21728DRD1
T22118DI0190Hypertension[ICD-11: BA00-BA04]P21728DRD1
T22118DI0331Parkinsonism[ICD-11: 8A00]P21728DRD1
T01777DI0166Glaucoma[ICD-11: 9C61]P18825ADRA2C
T01777DI0190Hypertension[ICD-11: BA00-BA04]P18825ADRA2C
T01777DI0196Hypotension[ICD-11: BA20-BA21]P18825ADRA2C
T01777DI0308Obesity[ICD-11: 5B80-5B81]P18825ADRA2C
T01777DI0310Ocular disease[ICD-11: N.A.]P18825ADRA2C
T01777DI0396Substance abuse[ICD-11: 6C40]P18825ADRA2C
T53381DI0166Glaucoma[ICD-11: 9C61]P25100ADRA1D
T53381DI0175Heart failure[ICD-11: BD10-BD1Z]P25100ADRA1D
T53381DI0190Hypertension[ICD-11: BA00-BA04]P25100ADRA1D
T53381DI0348Prostate hyperplasia[ICD-11: GA90]P25100ADRA1D
T53381DI0378Sexual dysfunction[ICD-11: HA00-HA01]P25100ADRA1D
T53381DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P25100ADRA1D
T87023DI0219Ischaemic/haemorrhagic stroke[ICD-11: 8B20]P25105PTAFR
T62306DI0124Digestive system disease[ICD-11: DE2Z]O43193MLNR
T62306DI0159Gastroduodenal motor/secretory disorder[ICD-11: DA41]O43193MLNR
T62306DI0161Gastro-oesophageal reflux disease[ICD-11: DA22]O43193MLNR
T62306DI0218Irritable bowel syndrome[ICD-11: DD91]O43193MLNR
T62306DI0324Pain[ICD-11: MG30-MG3Z]O43193MLNR
T25307DI0042Autoimmune disease[ICD-11: 4A40-4A45]P51449RORC
T25307DI0107Crohn disease[ICD-11: DD70]P51449RORC
T25307DI0238Lung cancer[ICD-11: 2C25]P51449RORC
T25307DI0275Multiple sclerosis[ICD-11: 8A40]P51449RORC
T25307DI0351Psoriasis[ICD-11: EA90]P51449RORC
T25307DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P51449RORC
T92609DI0190Hypertension[ICD-11: BA00-BA04]P35348ADRA1A
T92609DI0348Prostate hyperplasia[ICD-11: GA90]P35348ADRA1A
T18477DI0015Acute upper respiratory infection[ICD-11: CA07]P07900HSP90AA1
T18477DI0037Asthma[ICD-11: CA23]P07900HSP90AA1
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
T20761DI0095Colorectal cancer[ICD-11: 2B91]P15692VEGFA
T20761DI0365Retinopathy[ICD-11: 9B71]P15692VEGFA
T20761DI0430Vascular system developmental anomaly[ICD-11: LA90]P15692VEGFA
T18639DI0081Chronic arterial occlusive disease[ICD-11: BD4Z]P05230FGF1
T18639DI0102Coronary atherosclerosis[ICD-11: BA52]P05230FGF1
T31621DI0005Acne vulgaris[ICD-11: ED80]P09038FGF2
T47623DI0020African trypanosomiasis[ICD-11: 1F51]Q9Y251HPSE
T47623DI0310Ocular disease[ICD-11: N.A.]Q9Y251HPSE
T49898DI0062Breast cancer[ICD-11: 2C60-2C6Y]P06493CDK1
T49898DI0238Lung cancer[ICD-11: 2C25]P06493CDK1
T49898DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P06493CDK1
T49898DI0250Mature B-cell lymphoma[ICD-11: 2A85]P06493CDK1
T49898DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P06493CDK1
T50269DI0411Tonus and reflex abnormality[ICD-11: MB47]P23415GLRA1
T55285DI0411Tonus and reflex abnormality[ICD-11: MB47]P48167GLRB
T72038DI0190Hypertension[ICD-11: BA00-BA04]P17931LGALS3
T72038DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]P17931LGALS3
T72038DI0252Melanoma[ICD-11: 2C30]P17931LGALS3
T72038DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P17931LGALS3
T72038DI0351Psoriasis[ICD-11: EA90]P17931LGALS3
T55260DI0268Molluscum contagiosum[ICD-11: 1E76]P35813PPM1A
T64213DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q9HBA0TRPV4
T64213DI0175Heart failure[ICD-11: BD10-BD1Z]Q9HBA0TRPV4
T64213DI0183Hodgkin lymphoma[ICD-11: 2B30]Q9HBA0TRPV4
T93105DI0320Osteoarthritis[ICD-11: FA00-FA05]P49768PSEN1
T93105DI0380Shoulder lesion[ICD-11: FB53]P49768PSEN1
T93105DI0390Soft tissue disorder[ICD-11: FB56]P49768PSEN1
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A
T99840DI0119Desmoid tumour[ICD-11: 2F7C]Q96BI3APH1A

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