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Name |
5-Deoxyfusarubin
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Molecular Formula | C15H14O6 | |
IUPAC Name* |
3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione
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SMILES |
CC1(CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3O)OC)O
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InChI |
InChI=1S/C15H14O6/c1-15(19)5-9-10(6-21-15)14(18)12-8(13(9)17)3-7(20-2)4-11(12)16/h3-4,16,19H,5-6H2,1-2H3
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InChIKey |
RYQOFJPFFVZQTC-UHFFFAOYSA-N
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Synonyms |
5-Deoxyfusarubin; 132899-05-9; 9-desmethylherbarine; 3,9-dihydroxy-7-methoxy-3-methyl-1,4-dihydrobenzo[g]isochromene-5,10-dione; CHEMBL4204528; DTXSID40927863; 3,4-Dihydro-3,9-dihydroxy-7-methoxy-3-methyl-1H-naphtho(2,3-c)pyran-5,10-dione; 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3,9-dihydroxy-7-methoxy-3-methyl-; 3,9-Dihydroxy-7-methoxy-3-methyl-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione
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CAS | 132899-05-9 | |
PubChem CID | 125572 | |
ChEMBL ID | CHEMBL4204528 |
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: | 290.27 | ALogp: | 1.0 |
HBD: | 2 | HBA: | 6 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
Heavy Atoms: | 21 | QED Weighted: | 0.817 |
Caco-2 Permeability: | -5.419 | MDCK Permeability: | 0.00000737 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.13 | 20% Bioavailability (F20%): | 0.032 |
30% Bioavailability (F30%): | 0.14 |
Blood-Brain-Barrier Penetration (BBB): | 0.013 | Plasma Protein Binding (PPB): | 93.43% |
Volume Distribution (VD): | 0.955 | Fu: | 8.98% |
CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.768 |
CYP2C19-inhibitor: | 0.034 | CYP2C19-substrate: | 0.093 |
CYP2C9-inhibitor: | 0.105 | CYP2C9-substrate: | 0.857 |
CYP2D6-inhibitor: | 0.429 | CYP2D6-substrate: | 0.234 |
CYP3A4-inhibitor: | 0.233 | CYP3A4-substrate: | 0.161 |
Clearance (CL): | 5.139 | Half-life (T1/2): | 0.9 |
hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.122 |
Drug-inuced Liver Injury (DILI): | 0.828 | AMES Toxicity: | 0.708 |
Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.287 |
Skin Sensitization: | 0.348 | Carcinogencity: | 0.95 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.221 |
Respiratory Toxicity: | 0.635 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001504 | 0.773 | D07MGA | 0.283 | ||||
ENC000941 | 0.706 | D01XWG | 0.250 | ||||
ENC003044 | 0.600 | D0C1SF | 0.245 | ||||
ENC003587 | 0.595 | D0C9XJ | 0.244 | ||||
ENC000958 | 0.573 | D07VLY | 0.244 | ||||
ENC004679 | 0.532 | D02PMO | 0.243 | ||||
ENC004459 | 0.526 | D0Z4XW | 0.241 | ||||
ENC005309 | 0.521 | D01XDL | 0.240 | ||||
ENC005156 | 0.507 | D04UTT | 0.239 | ||||
ENC000783 | 0.500 | D0N1FS | 0.238 |