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Name |
Aniduquinolone C
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Molecular Formula | C21H23NO4 | |
IUPAC Name* |
(3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one
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SMILES |
CC(=CCC1=C(C2=C(C=C1)NC(=O)[C@H]([C@@]2(C3=CC=CC=C3)O)OC)O)C
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InChI |
InChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1
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InChIKey |
DRIVJEVMJVKUHC-CTNGQTDRSA-N
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Synonyms |
Aniduquinolone C; CHEMBL2431782
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CAS | NA | |
PubChem CID | 72703462 | |
ChEMBL ID | CHEMBL2431782 |
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: | 353.4 | ALogp: | 3.0 |
HBD: | 3 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 78.8 | Aromatic Rings: | 3 |
Heavy Atoms: | 26 | QED Weighted: | 0.729 |
Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00001550 |
Pgp-inhibitor: | 0.361 | Pgp-substrate: | 0.621 |
Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.051 |
30% Bioavailability (F30%): | 0.016 |
Blood-Brain-Barrier Penetration (BBB): | 0.754 | Plasma Protein Binding (PPB): | 96.07% |
Volume Distribution (VD): | 0.897 | Fu: | 3.52% |
CYP1A2-inhibitor: | 0.109 | CYP1A2-substrate: | 0.279 |
CYP2C19-inhibitor: | 0.333 | CYP2C19-substrate: | 0.768 |
CYP2C9-inhibitor: | 0.361 | CYP2C9-substrate: | 0.619 |
CYP2D6-inhibitor: | 0.139 | CYP2D6-substrate: | 0.275 |
CYP3A4-inhibitor: | 0.109 | CYP3A4-substrate: | 0.782 |
Clearance (CL): | 5.844 | Half-life (T1/2): | 0.217 |
hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.285 |
Drug-inuced Liver Injury (DILI): | 0.797 | AMES Toxicity: | 0.455 |
Rat Oral Acute Toxicity: | 0.287 | Maximum Recommended Daily Dose: | 0.117 |
Skin Sensitization: | 0.757 | Carcinogencity: | 0.054 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
Respiratory Toxicity: | 0.364 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002377 | 0.733 | D09LDR | 0.344 | ||||
ENC002862 | 0.638 | D0P3JU | 0.340 | ||||
ENC002969 | 0.598 | D0E0OG | 0.310 | ||||
ENC002966 | 0.594 | D0E3OF | 0.305 | ||||
ENC002861 | 0.563 | D08UMH | 0.301 | ||||
ENC002967 | 0.552 | D0E4DW | 0.296 | ||||
ENC004649 | 0.536 | D0QV5T | 0.294 | ||||
ENC004800 | 0.433 | D0Y7RW | 0.293 | ||||
ENC002863 | 0.432 | D0J5YC | 0.291 | ||||
ENC002453 | 0.404 | D07RGW | 0.289 |