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Name |
8alpha-Acetoxymultiplolide A
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Molecular Formula | C12H16O6 | |
IUPAC Name* |
[(1S,4R,6R,7S,8E,10S)-7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl] acetate
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SMILES |
C[C@@H]1C[C@H]([C@H](/C=C/[C@H]2[C@H](O2)C(=O)O1)O)OC(=O)C
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InChI |
InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3/b4-3+/t6-,8+,9+,10-,11+/m1/s1
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InChIKey |
GITGKBOJRJGOIP-GGFJVNIXSA-N
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Synonyms |
8alpha-Acetoxymultiplolide A; CHEMBL446482
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CAS | NA | |
PubChem CID | 24862056 | |
ChEMBL ID | CHEMBL446482 |
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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 256.25 | ALogp: | 0.2 |
HBD: | 1 | HBA: | 6 |
Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 85.4 | Aromatic Rings: | 2 |
Heavy Atoms: | 18 | QED Weighted: | 0.414 |
Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00010605 |
Pgp-inhibitor: | 0.018 | Pgp-substrate: | 0.006 |
Human Intestinal Absorption (HIA): | 0.6 | 20% Bioavailability (F20%): | 0.019 |
30% Bioavailability (F30%): | 0.992 |
Blood-Brain-Barrier Penetration (BBB): | 0.91 | Plasma Protein Binding (PPB): | 71.96% |
Volume Distribution (VD): | 0.834 | Fu: | 32.89% |
CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.058 |
CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.288 |
CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.091 |
CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.197 |
CYP3A4-inhibitor: | 0.042 | CYP3A4-substrate: | 0.245 |
Clearance (CL): | 2.704 | Half-life (T1/2): | 0.68 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.677 |
Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.3 |
Rat Oral Acute Toxicity: | 0.436 | Maximum Recommended Daily Dose: | 0.876 |
Skin Sensitization: | 0.32 | Carcinogencity: | 0.176 |
Eye Corrosion: | 0.054 | Eye Irritation: | 0.095 |
Respiratory Toxicity: | 0.238 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002498 | ![]() |
0.750 | D06WTZ | ![]() |
0.252 | ||
ENC002508 | ![]() |
0.636 | D0H0ND | ![]() |
0.248 | ||
ENC003827 | ![]() |
0.439 | D0T6WT | ![]() |
0.225 | ||
ENC003825 | ![]() |
0.439 | D02HYK | ![]() |
0.216 | ||
ENC003826 | ![]() |
0.439 | D02RQU | ![]() |
0.215 | ||
ENC003704 | ![]() |
0.403 | D0OL7F | ![]() |
0.214 | ||
ENC002139 | ![]() |
0.350 | D0E9KA | ![]() |
0.213 | ||
ENC002263 | ![]() |
0.333 | D0M6VK | ![]() |
0.213 | ||
ENC005196 | ![]() |
0.333 | D09WYX | ![]() |
0.212 | ||
ENC005194 | ![]() |
0.302 | D04LHJ | ![]() |
0.211 |