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Name |
1,2,3,3a,5,6,9,9a-Octahydro-1-(1,5-dimethyl-1,4-hexadienyl)-3a-methyl-7-hydroxycyclopenta[b][1]benzopyran-8(7H)-one
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Molecular Formula | C21H30O3 | |
IUPAC Name* |
7-hydroxy-3a-methyl-1-[(2Z)-6-methylhepta-2,5-dien-2-yl]-1,2,3,5,6,7,9,9a-octahydrocyclopenta[b]chromen-8-one
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SMILES |
CC(=CC/C=C(/C)\C1CCC2(C1CC3=C(O2)CCC(C3=O)O)C)C
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InChI |
InChI=1S/C21H30O3/c1-13(2)6-5-7-14(3)15-10-11-21(4)17(15)12-16-19(24-21)9-8-18(22)20(16)23/h6-7,15,17-18,22H,5,8-12H2,1-4H3/b14-7-
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InChIKey |
UUDIIQRXVMOKRV-AUWJEWJLSA-N
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Synonyms |
Tricycloalternarene 9b; 1,2,3,3a,5,6,9,9a-Octahydro-1-(1,5-dimethyl-1,4-hexadienyl)-3a-methyl-7-hydroxycyclopenta[b][1]benzopyran-8(7H)-one
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CAS | NA | |
PubChem CID | 100943919 | |
ChEMBL ID | NA |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
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Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 330.5 | ALogp: | 4.4 |
HBD: | 1 | HBA: | 3 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 46.5 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.743 |
Caco-2 Permeability: | -4.619 | MDCK Permeability: | 0.00002460 |
Pgp-inhibitor: | 0.962 | Pgp-substrate: | 0 |
Human Intestinal Absorption (HIA): | 0.099 | 20% Bioavailability (F20%): | 0.125 |
30% Bioavailability (F30%): | 0.812 |
Blood-Brain-Barrier Penetration (BBB): | 0.374 | Plasma Protein Binding (PPB): | 98.27% |
Volume Distribution (VD): | 1.306 | Fu: | 1.29% |
CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.548 |
CYP2C19-inhibitor: | 0.435 | CYP2C19-substrate: | 0.856 |
CYP2C9-inhibitor: | 0.151 | CYP2C9-substrate: | 0.173 |
CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.758 |
CYP3A4-inhibitor: | 0.447 | CYP3A4-substrate: | 0.418 |
Clearance (CL): | 19.239 | Half-life (T1/2): | 0.162 |
hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.754 |
Drug-inuced Liver Injury (DILI): | 0.46 | AMES Toxicity: | 0.199 |
Rat Oral Acute Toxicity: | 0.205 | Maximum Recommended Daily Dose: | 0.415 |
Skin Sensitization: | 0.796 | Carcinogencity: | 0.769 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.142 |
Respiratory Toxicity: | 0.856 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC005804 | ![]() |
0.784 | D0C7JF | ![]() |
0.267 | ||
ENC006128 | ![]() |
0.454 | D0W6DG | ![]() |
0.253 | ||
ENC003594 | ![]() |
0.446 | D04GJN | ![]() |
0.252 | ||
ENC004443 | ![]() |
0.436 | D04VIS | ![]() |
0.252 | ||
ENC003343 | ![]() |
0.430 | D04SFH | ![]() |
0.252 | ||
ENC003339 | ![]() |
0.430 | D0V2JK | ![]() |
0.250 | ||
ENC006126 | ![]() |
0.429 | D03VFL | ![]() |
0.241 | ||
ENC005806 | ![]() |
0.427 | D0I2SD | ![]() |
0.241 | ||
ENC001868 | ![]() |
0.421 | D0X7XG | ![]() |
0.241 | ||
ENC005805 | ![]() |
0.421 | D0X4RS | ![]() |
0.239 |