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Name |
Aniduquinolone A
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Molecular Formula | C26H29NO5 | |
IUPAC Name* |
(3S,4S)-4,5-dihydroxy-3-methoxy-6-[(E)-2-[(2R,5R)-2-methyl-5-prop-1-en-2-yloxolan-2-yl]ethenyl]-4-phenyl-1,3-dihydroquinolin-2-one
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SMILES |
CC(=C)[C@H]1CC[C@](O1)(C)/C=C/C2=C(C3=C(C=C2)NC(=O)[C@H]([C@@]3(C4=CC=CC=C4)O)OC)O
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InChI |
InChI=1S/C26H29NO5/c1-16(2)20-13-15-25(3,32-20)14-12-17-10-11-19-21(22(17)28)26(30,18-8-6-5-7-9-18)23(31-4)24(29)27-19/h5-12,14,20,23,28,30H,1,13,15H2,2-4H3,(H,27,29)/b14-12+/t20-,23-,25+,26+/m1/s1
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InChIKey |
MXZQODLZZPOLIG-PECOPZJOSA-N
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Synonyms |
Aniduquinolone A; CHEMBL2431780
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CAS | NA | |
PubChem CID | 72703460 | |
ChEMBL ID | CHEMBL2431780 |
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: | 435.5 | ALogp: | 3.4 |
HBD: | 3 | HBA: | 5 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 88.0 | Aromatic Rings: | 4 |
Heavy Atoms: | 32 | QED Weighted: | 0.592 |
Caco-2 Permeability: | -4.726 | MDCK Permeability: | 0.00001820 |
Pgp-inhibitor: | 0.243 | Pgp-substrate: | 0.033 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
30% Bioavailability (F30%): | 0.006 |
Blood-Brain-Barrier Penetration (BBB): | 0.486 | Plasma Protein Binding (PPB): | 95.18% |
Volume Distribution (VD): | 1.116 | Fu: | 2.52% |
CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.914 |
CYP2C19-inhibitor: | 0.133 | CYP2C19-substrate: | 0.884 |
CYP2C9-inhibitor: | 0.178 | CYP2C9-substrate: | 0.375 |
CYP2D6-inhibitor: | 0.041 | CYP2D6-substrate: | 0.201 |
CYP3A4-inhibitor: | 0.264 | CYP3A4-substrate: | 0.91 |
Clearance (CL): | 1.751 | Half-life (T1/2): | 0.183 |
hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.907 |
Drug-inuced Liver Injury (DILI): | 0.268 | AMES Toxicity: | 0.134 |
Rat Oral Acute Toxicity: | 0.404 | Maximum Recommended Daily Dose: | 0.935 |
Skin Sensitization: | 0.802 | Carcinogencity: | 0.358 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
Respiratory Toxicity: | 0.858 |
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002967 | ![]() |
0.782 | D09LDR | ![]() |
0.292 | ||
ENC002861 | ![]() |
0.679 | D0P3JU | ![]() |
0.291 | ||
ENC002968 | ![]() |
0.594 | D0E0OG | ![]() |
0.265 | ||
ENC002862 | ![]() |
0.526 | D0Z9NZ | ![]() |
0.264 | ||
ENC002969 | ![]() |
0.495 | D0E3OF | ![]() |
0.262 | ||
ENC004649 | ![]() |
0.446 | D0L1WV | ![]() |
0.255 | ||
ENC002377 | ![]() |
0.443 | D0E4DW | ![]() |
0.252 | ||
ENC002863 | ![]() |
0.362 | D0T5WK | ![]() |
0.252 | ||
ENC002970 | ![]() |
0.330 | D0QV5T | ![]() |
0.252 | ||
ENC004517 | ![]() |
0.325 | D08CCE | ![]() |
0.252 |