7-Methylrosmanol



Compound IDCDAMM01061
Common name7-Methylrosmanol
IUPAC name3,4-dihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
Molecular formulaC21H28O5

Experimental data

Retention time19.48
Adduct[M+H]+
Actual mz361.206
Theoretical mz361.201
Error12.8
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score6.9847

Identifiers and class information

Inchi keyXNPVHIQPSAZTLC-UHFFFAOYNA-N
SmilesO=C1OC2C(OC)C3=CC(=C(O)C(O)=C3C14CCCC(C)(C)C24)C(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)0
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)4
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)0
Molecular weight (mol_MW)360.449
Computed dipole moment(dipole)7.004
Total solvent accessible surface area (SASA)588.25
Hydrophobic component of SASA (FOSA)461.743
Hydrophilic component of SASA (FISA)105.893
Pie component of the SASA (PISA)20.614
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1105.19
Number of hydrogen bond donors (donorHB)2
Number of hydrogen bond acceptors (accptHB)6.2
Free energy of solvation of dipole (dip^2/V)0.0443873
Index of cohesive interaction in solids (ACxDN^.5/SA)0.0149054
Globularity descriptor (glob)0.87881
Predicted polarizability in cubic angstroms (QPpolrz)35.704
Predicted hexadecane/gas partition coefficient (QPlogPC16)9.919
Predicted octanol/gas partition coefficient (QPlogPoct)18.242
Predicted water/gas partition coefficient (QPlogPw)10.149
Predicted octanol/water partition coefficient (QPlogPo/w)2.839
Predicted aqueous solubility (QPlogS)-4.154
Conformation-independent predicted aqueous solubility (CIQPlogS)-4.477
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-3.591
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)981.098
Predicted brain/blood partition coefficient (QPlogBB)-0.592
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)484.61
Predicted skin permeability, log Kp (QPlogKp)-3.014
PM3 calculated ionization potential (IP(ev))9.028
PM3 calculated electron affinity (EA(eV))0.169
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)0.275
Predicted qualitative human oral absorption (HumanOralAbsorption)3
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
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)77.945
Number of nitrogen and oxygen atoms (#NandO)5
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
P00533EGFREpidermal growth factor receptor erbB1T59328SwissTargetPrediction
P09874PARP1Poly [ADP-ribose] polymerase-1T06273SwissTargetPrediction
P41594GRM5Metabotropic glutamate receptor 5T99347SwissTargetPrediction
P21917DRD4Dopamine D4 receptorT24983SwissTargetPrediction
P16083NQO2Quinone reductase 2T75498SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P08913ADRA2AAlpha-2a adrenergic receptorT11448SwissTargetPrediction
Q01959SLC6A3Dopamine transporterT55959SwissTargetPrediction
Q14416GRM2Metabotropic glutamate receptor 2T62820SwissTargetPrediction
P15538CYP11B1Cytochrome P450 11B1T84621SwissTargetPrediction
P19099CYP11B2Cytochrome P450 11B2T59056SwissTargetPrediction
P07384CAPN1Calpain 1T92517SwissTargetPrediction
O60885BRD4Bromodomain-containing protein 4T00407SwissTargetPrediction
P08235NR3C2Mineralocorticoid receptorT72168SwissTargetPrediction
O14684PTGESProstaglandin E synthaseT02562SwissTargetPrediction
P28845HSD11B111-beta-hydroxysteroid dehydrogenase 1T65200SwissTargetPrediction
P18825ADRA2CAdrenergic receptor alpha-2T01777SwissTargetPrediction
O60674JAK2Tyrosine-protein kinase JAK2T08391SwissTargetPrediction
P24941CDK2Cyclin-dependent kinase 2T70176SwissTargetPrediction
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
P49356FNTBFarnesyl protein transferaseT13127SwissTargetPrediction
P05093CYP17A1Cytochrome P450 17A1T89041SwissTargetPrediction
P47871GCGRGlucagon receptorT60182SwissTargetPrediction
Q15858SCN9ASodium channel protein type IX alpha subunitT12119SwissTargetPrediction
Q5S007LRRK2Leucine-rich repeat serine/threonine-protein kinase 2T08123SwissTargetPrediction
P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
P29466CASP1Caspase-1T98269SwissTargetPrediction
P33981TTKDual specificity protein kinase TTKT74977SwissTargetPrediction
Q9UNA0ADAMTS5ADAMTS5T98896SwissTargetPrediction
P48039MTNR1AMelatonin receptor 1AT97613SwissTargetPrediction
P49286MTNR1BMelatonin receptor 1BT48268SwissTargetPrediction
P18089ADRA2BAlpha-2b adrenergic receptorT41580SwissTargetPrediction
P06493CDK1Cyclin-dependent kinase 1/cyclin B1T49898SwissTargetPrediction
P25025CXCR2Interleukin-8 receptor BT56923SwissTargetPrediction
P42574CASP3Caspase-3T57943SwissTargetPrediction
P55210CASP7Caspase-7T72252SwissTargetPrediction
Q00987MDM2p53-binding protein Mdm-2T00176SwissTargetPrediction
P55212CASP6Caspase-6T20600SwissTargetPrediction
Q9UQ81MCH5Caspase-8T15700SwissTargetPrediction
P56373P2RX3P2X purinoceptor 3T17140SwissTargetPrediction
P35557GCKHexokinase type IVT87166SwissTargetPrediction
P53609PGGT1BGeranylgeranyl transferase type IT76396SwissTargetPrediction
O60706ABCC9Sulfonylurea receptor 2T02777SwissTargetPrediction
P22460KCNA5Voltage-gated potassium channel subunit Kv1.5T17569SwissTargetPrediction
O00408PDE2APhosphodiesterase 2AT77400SwissTargetPrediction
P40189IL6STInterleukin-6 receptor subunit betaT93440SwissTargetPrediction
P50336PPOXProtoporphyrinogen oxidaseT34239SwissTargetPrediction
P33316DUTdUTP pyrophosphataseT39054SwissTargetPrediction

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T59328DI0030Angina pectoris[ICD-11: BA40]P00533EGFR
T59328DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00533EGFR
T59328DI0095Colorectal cancer[ICD-11: 2B91]P00533EGFR
T59328DI0121Diabetic foot ulcer[ICD-11: BD54]P00533EGFR
T59328DI0220Ischemia[ICD-11: 8B10-8B11]P00533EGFR
T59328DI0238Lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0303Non-small-cell lung cancer[ICD-11: 2C25]P00533EGFR
T59328DI0361Renal cell carcinoma[ICD-11: 2C90]P00533EGFR
T59328DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P00533EGFR
T59328DI0420Unspecific body region injury[ICD-11: ND56]P00533EGFR
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
T99347DI0152Fragile X chromosome[ICD-11: LD55]P41594GRM5
T99347DI0331Parkinsonism[ICD-11: 8A00]P41594GRM5
T24983DI0022Allergic/hypersensitivity disorder[ICD-11: 4A80-4A8Z]P21917DRD4
T24983DI0370Schizophrenia[ICD-11: 6A20]P21917DRD4
T75498DI0214Insomnia[ICD-11: 7A00-7A0Z]P16083NQO2
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T11448DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P08913ADRA2A
T11448DI0317Opioid use disorder[ICD-11: 6C43]P08913ADRA2A
T11448DI0396Substance abuse[ICD-11: 6C40]P08913ADRA2A
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
T62820DI0025Alzheimer disease[ICD-11: 8A20]Q14416GRM2
T62820DI0051Bipolar disorder[ICD-11: 6A60]Q14416GRM2
T62820DI0116Dengue fever[ICD-11: 1D2Z]Q14416GRM2
T62820DI0117Depression[ICD-11: 6A70-6A7Z]Q14416GRM2
T62820DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]Q14416GRM2
T62820DI0256Mental/behavioural/neurodevelopmental disorder[ICD-11: 6E20-6E8Z]Q14416GRM2
T62820DI0308Obesity[ICD-11: 5B80-5B81]Q14416GRM2
T62820DI0354Psychotic disorder[ICD-11: 6A20-6A25]Q14416GRM2
T62820DI0370Schizophrenia[ICD-11: 6A20]Q14416GRM2
T84621DI0062Breast cancer[ICD-11: 2C60-2C6Y]P15538CYP11B1
T84621DI0108Cushing syndrome[ICD-11: 5A70]P15538CYP11B1
T59056DI0190Hypertension[ICD-11: BA00-BA04]P19099CYP11B2
T72168DI0018Adrenocortical insufficiency[ICD-11: 5A74]P08235NR3C2
T72168DI0083Chronic kidney disease[ICD-11: GB61]P08235NR3C2
T72168DI0100Contraceptive management[ICD-11: QA21]P08235NR3C2
T72168DI0175Heart failure[ICD-11: BD10-BD1Z]P08235NR3C2
T72168DI0190Hypertension[ICD-11: BA00-BA04]P08235NR3C2
T72168DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P08235NR3C2
T02562DI0025Alzheimer disease[ICD-11: 8A20]O14684PTGES
T65200DI0210Influenza[ICD-11: 1E30-1E32]P28845HSD11B1
T65200DI0239Lupus erythematosus[ICD-11: 4A40]P28845HSD11B1
T65200DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P28845HSD11B1
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
T08391DI0039Atopic eczema[ICD-11: EA80]O60674JAK2
T08391DI0286Myeloproliferative neoplasm[ICD-11: 2A20]O60674JAK2
T08391DI0366Rheumatoid arthritis[ICD-11: FA20]O60674JAK2
T08391DI0404Thrombocytosis[ICD-11: 3B63]O60674JAK2
T70176DI0060Brain cancer[ICD-11: 2A00]P24941CDK2
T70176DI0062Breast cancer[ICD-11: 2C60-2C6Y]P24941CDK2
T70176DI0238Lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0241Lymphoma[ICD-11: 2A80-2A86]P24941CDK2
T70176DI0245Malignant haematopoietic neoplasm[ICD-11: 2B33]P24941CDK2
T70176DI0303Non-small-cell lung cancer[ICD-11: 2C25]P24941CDK2
T70176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P24941CDK2
T70176DI0406Thymoma[ICD-11: 2C27]P24941CDK2
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T13127DI0342Premature ageing appearance[ICD-11: LD2B]P49356FNTB
T89041DI0346Prostate cancer[ICD-11: 2C82]P05093CYP17A1
T60182DI0193Hypo-glycaemia[ICD-11: 5A41]P47871GCGR
T12119DI0051Bipolar disorder[ICD-11: 6A60]Q15858SCN9A
T12119DI0087Chronic pain[ICD-11: MG30]Q15858SCN9A
T12119DI0140Extremities vasodilatation[ICD-11: EG00]Q15858SCN9A
T12119DI0163General pain disorder[ICD-11: 8E43]Q15858SCN9A
T12119DI0320Osteoarthritis[ICD-11: FA00-FA05]Q15858SCN9A
T12119DI0324Pain[ICD-11: MG30-MG3Z]Q15858SCN9A
T12119DI0358Radiculopathy[ICD-11: 8B93]Q15858SCN9A
T12119DI0415Trigeminal nerve disorder[ICD-11: 8B82]Q15858SCN9A
T08123DI0331Parkinsonism[ICD-11: 8A00]Q5S007LRRK2
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T98269DI0134Epilepsy/seizure[ICD-11: 8A61-8A6Z]P29466CASP1
T98269DI0146Fibrosis[ICD-11: GA14-GC01]P29466CASP1
T98269DI0366Rheumatoid arthritis[ICD-11: FA20]P29466CASP1
T98269DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P29466CASP1
T74977DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P33981TTK
T98896DI0320Osteoarthritis[ICD-11: FA00-FA05]Q9UNA0ADAMTS5
T97613DI0214Insomnia[ICD-11: 7A00-7A0Z]P48039MTNR1A
T48268DI0214Insomnia[ICD-11: 7A00-7A0Z]P49286MTNR1B
T41580DI0396Substance abuse[ICD-11: 6C40]P18089ADRA2B
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
T56923DI0155Fungal infection[ICD-11: 1F29-1F2F]P25025CXCR2
T56923DI0324Pain[ICD-11: MG30-MG3Z]P25025CXCR2
T57943DI0060Brain cancer[ICD-11: 2A00]P42574CASP3
T72252DI0110Cystic fibrosis[ICD-11: CA25]P55210CASP7
T00176DI0012Acute myeloid leukaemia[ICD-11: 2A60]Q00987MDM2
T00176DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q00987MDM2
T15700DI0120Diabetes mellitus[ICD-11: 5A10]Q9UQ81MCH5
T15700DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9UQ81MCH5
T17140DI0105Cough[ICD-11: MD12]P56373P2RX3
T87166DI0009Acute diabete complication[ICD-11: 5A2Y]P35557GCK
T87166DI0120Diabetes mellitus[ICD-11: 5A10]P35557GCK
T87166DI0308Obesity[ICD-11: 5B80-5B81]P35557GCK
T87166DI0417Type 2 diabetes mellitus[ICD-11: 5A11]P35557GCK
T76396DI0241Lymphoma[ICD-11: 2A80-2A86]P53609PGGT1B
T02777DI0009Acute diabete complication[ICD-11: 5A2Y]O60706ABCC9
T02777DI0030Angina pectoris[ICD-11: BA40]O60706ABCC9
T02777DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O60706ABCC9
T17569DI0030Angina pectoris[ICD-11: BA40]P22460KCNA5
T77400DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]O00408PDE2A
T77400DI0207Indeterminate colitis[ICD-11: DD72]O00408PDE2A
T77400DI0218Irritable bowel syndrome[ICD-11: DD91]O00408PDE2A
T77400DI0270Mood disorder[ICD-11: 6A60-6E23]O00408PDE2A
T93440DI0366Rheumatoid arthritis[ICD-11: FA20]P40189IL6ST
T34239DI0133Epidermal dysplasias[ICD-11: EK90]P50336PPOX
T39054DI0238Lung cancer[ICD-11: 2C25]P33316DUT
T39054DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P33316DUT

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