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Name |
Aniduquinolone B
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Molecular Formula | C26H31NO6 | |
IUPAC Name* |
(3S,4S)-4,5-dihydroxy-6-[(E)-2-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one
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SMILES |
C[C@@]1(CC[C@@H](O1)C(C)(C)O)/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/C26H31NO6/c1-24(2,30)19-13-15-25(3,33-19)14-12-16-10-11-18-20(21(16)28)26(31,17-8-6-5-7-9-17)22(32-4)23(29)27-18/h5-12,14,19,22,28,30-31H,13,15H2,1-4H3,(H,27,29)/b14-12+/t19-,22-,25+,26+/m1/s1
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InChIKey |
CUQIZNHWRUCSHA-ZGJPEJMKSA-N
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Synonyms |
Aniduquinolone B; CHEMBL2431781
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CAS | NA | |
PubChem CID | 72703461 | |
ChEMBL ID | CHEMBL2431781 |
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: | 453.5 | ALogp: | 2.1 |
HBD: | 4 | HBA: | 6 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 108.0 | Aromatic Rings: | 4 |
Heavy Atoms: | 33 | QED Weighted: | 0.543 |
Caco-2 Permeability: | -4.755 | MDCK Permeability: | 0.00001720 |
Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.218 |
Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.008 |
30% Bioavailability (F30%): | 0.01 |
Blood-Brain-Barrier Penetration (BBB): | 0.829 | Plasma Protein Binding (PPB): | 93.85% |
Volume Distribution (VD): | 1.25 | Fu: | 3.07% |
CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.698 |
CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.876 |
CYP2C9-inhibitor: | 0.081 | CYP2C9-substrate: | 0.3 |
CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.124 |
CYP3A4-inhibitor: | 0.103 | CYP3A4-substrate: | 0.908 |
Clearance (CL): | 1.954 | Half-life (T1/2): | 0.302 |
hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.659 |
Drug-inuced Liver Injury (DILI): | 0.23 | AMES Toxicity: | 0.243 |
Rat Oral Acute Toxicity: | 0.252 | Maximum Recommended Daily Dose: | 0.923 |
Skin Sensitization: | 0.662 | Carcinogencity: | 0.122 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
Respiratory Toxicity: | 0.071 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002966 | ![]() |
0.782 | D09LDR | ![]() |
0.287 | ||
ENC002861 | ![]() |
0.667 | D0P3JU | ![]() |
0.275 | ||
ENC002968 | ![]() |
0.552 | D0E0OG | ![]() |
0.261 | ||
ENC002862 | ![]() |
0.515 | D0Z9NZ | ![]() |
0.259 | ||
ENC002969 | ![]() |
0.485 | D04UTT | ![]() |
0.252 | ||
ENC004649 | ![]() |
0.437 | D0L1WV | ![]() |
0.250 | ||
ENC002377 | ![]() |
0.424 | D0V9WF | ![]() |
0.248 | ||
ENC002863 | ![]() |
0.355 | D0QV5T | ![]() |
0.248 | ||
ENC002970 | ![]() |
0.336 | D0T5WK | ![]() |
0.248 | ||
ENC004519 | ![]() |
0.319 | D08CCE | ![]() |
0.248 |