![]() |
Name |
Divirensol H
|
Molecular Formula | C32H49ClO12 | |
IUPAC Name* |
(E)-3-[(1S,3S,6R)-3-[[(E)-3-[(1S,2S,3S,6R)-3-(chloromethyl)-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoyl]oxymethyl]-3-hydroxy-2-methoxycarbonyl-6-propan-2-ylcyclohexyl]-2-(hydroxymethyl)prop-2-enoic acid
|
|
SMILES |
CC(C)[C@H]1CC[C@]([C@H]([C@@H]1/C=C(\CO)/C(=O)OC[C@@]2(CC[C@@H]([C@H](C2C(=O)OC)/C=C(\CO)/C(=O)O)C(C)C)O)C(=O)OC)(CCl)O
|
|
InChI |
InChI=1S/C32H49ClO12/c1-17(2)21-7-9-31(41,15-33)25(29(39)43-5)24(21)12-20(14-35)28(38)45-16-32(42)10-8-22(18(3)4)23(26(32)30(40)44-6)11-19(13-34)27(36)37/h11-12,17-18,21-26,34-35,41-42H,7-10,13-16H2,1-6H3,(H,36,37)/b19-11+,20-12+/t21-,22-,23-,24-,25-,26?,31-,32-/m1/s1
|
|
InChIKey |
KXSAYNFUSAEKGT-ILYLSRCFSA-N
|
|
Synonyms |
Divirensol H
|
|
CAS | NA | |
PubChem CID | 146682775 | |
ChEMBL ID | NA |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 661.2 | ALogp: | 2.9 |
HBD: | 5 | HBA: | 12 |
Rotatable Bonds: | 16 | Lipinski's rule of five: | Rejected |
Polar Surface Area: | 197.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 45 | QED Weighted: | 0.084 |
Caco-2 Permeability: | -5.522 | MDCK Permeability: | 0.00011534 |
Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.861 |
Human Intestinal Absorption (HIA): | 0.259 | 20% Bioavailability (F20%): | 0.977 |
30% Bioavailability (F30%): | 0.989 |
Blood-Brain-Barrier Penetration (BBB): | 0.349 | Plasma Protein Binding (PPB): | 64.26% |
Volume Distribution (VD): | 0.517 | Fu: | 23.02% |
CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.479 |
CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.551 |
CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.01 |
CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.013 |
CYP3A4-inhibitor: | 0.764 | CYP3A4-substrate: | 0.851 |
Clearance (CL): | 5.827 | Half-life (T1/2): | 0.473 |
hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.204 |
Drug-inuced Liver Injury (DILI): | 0.585 | AMES Toxicity: | 0.178 |
Rat Oral Acute Toxicity: | 0.01 | Maximum Recommended Daily Dose: | 0.952 |
Skin Sensitization: | 0.743 | Carcinogencity: | 0.246 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
Respiratory Toxicity: | 0.851 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC004011 | ![]() |
0.487 | D0X7XG | ![]() |
0.218 | ||
ENC004003 | ![]() |
0.431 | D0AT8C | ![]() |
0.206 | ||
ENC003589 | ![]() |
0.421 | D0D0SH | ![]() |
0.202 | ||
ENC003999 | ![]() |
0.405 | D03KYG | ![]() |
0.195 | ||
ENC004002 | ![]() |
0.369 | D09IEE | ![]() |
0.194 | ||
ENC004012 | ![]() |
0.367 | D05RXI | ![]() |
0.191 | ||
ENC004921 | ![]() |
0.306 | D0M4WA | ![]() |
0.189 | ||
ENC005682 | ![]() |
0.297 | D0X2LV | ![]() |
0.184 | ||
ENC005681 | ![]() |
0.270 | D0X6GN | ![]() |
0.183 | ||
ENC004062 | ![]() |
0.253 | D0T5XN | ![]() |
0.183 |