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Name |
Akanthenin A
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Molecular Formula | C24H20O5 | |
IUPAC Name* |
2-hex-4-en-2-yl-11-hydroxy-5-methylnaphtho[2,3-h]chromene-4,7,12-trione
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SMILES |
CC=CCC(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O
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InChI |
InChI=1S/C24H20O5/c1-4-5-7-12(2)18-11-17(26)19-13(3)10-15-21(24(19)29-18)23(28)20-14(22(15)27)8-6-9-16(20)25/h4-6,8-12,25H,7H2,1-3H3/b5-4-
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InChIKey |
WSZBMBZQSIQDJS-PLNGDYQASA-N
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Synonyms |
NA
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CAS | NA | |
PubChem CID | NA | |
ChEMBL ID | NA |
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: | 388.42 | ALogp: | 4.7 |
HBD: | 1 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 84.6 | Aromatic Rings: | 4 |
Heavy Atoms: | 29 | QED Weighted: | 0.494 |
Caco-2 Permeability: | -4.83 | MDCK Permeability: | 0.00001400 |
Pgp-inhibitor: | 0.573 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.003 |
30% Bioavailability (F30%): | 0.989 |
Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 96.67% |
Volume Distribution (VD): | 0.445 | Fu: | 2.14% |
CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.525 |
CYP2C19-inhibitor: | 0.704 | CYP2C19-substrate: | 0.066 |
CYP2C9-inhibitor: | 0.767 | CYP2C9-substrate: | 0.798 |
CYP2D6-inhibitor: | 0.172 | CYP2D6-substrate: | 0.209 |
CYP3A4-inhibitor: | 0.392 | CYP3A4-substrate: | 0.158 |
Clearance (CL): | 3.277 | Half-life (T1/2): | 0.031 |
hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.358 |
Drug-inuced Liver Injury (DILI): | 0.961 | AMES Toxicity: | 0.879 |
Rat Oral Acute Toxicity: | 0.293 | Maximum Recommended Daily Dose: | 0.909 |
Skin Sensitization: | 0.236 | Carcinogencity: | 0.973 |
Eye Corrosion: | 0.003 | Eye Irritation: | 0.88 |
Respiratory Toxicity: | 0.107 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001989 | 0.780 | D0N1FS | 0.342 | ||||
ENC005571 | 0.778 | D0O6KE | 0.291 | ||||
ENC001964 | 0.742 | D06GCK | 0.274 | ||||
ENC005573 | 0.611 | D0EL2O | 0.257 | ||||
ENC005572 | 0.485 | D04AIT | 0.255 | ||||
ENC000337 | 0.483 | D01XWG | 0.253 | ||||
ENC004888 | 0.398 | D01UBX | 0.251 | ||||
ENC000087 | 0.398 | D07VLY | 0.248 | ||||
ENC001111 | 0.394 | D0C9XJ | 0.248 | ||||
ENC000966 | 0.376 | D0H2ZW | 0.248 |