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Name |
alternariol 4-methyl ether
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Molecular Formula | C15H12O5 | |
IUPAC Name* |
3,7-dihydroxy-9-methoxy-1-methylbenzo[c]chromen-6-one
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|
SMILES |
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1
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InChI |
InChI=1S/C15H12O5/c1-7-3-8(16)4-12-13(7)10-5-9(19-2)6-11(17)14(10)15(18)20-12/h3-6,16-17H,1-2H3
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InChIKey |
LCSDQFNUYFTXMT-UHFFFAOYSA-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 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
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: | 272.26 | ALogp: | 2.7 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 79.9 | Aromatic Rings: | 3 |
Heavy Atoms: | 20 | QED Weighted: | 0.523 |
Caco-2 Permeability: | -4.951 | MDCK Permeability: | 0.00000918 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.99 |
Human Intestinal Absorption (HIA): | 0.022 | 20% Bioavailability (F20%): | 0.023 |
30% Bioavailability (F30%): | 0.993 |
Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 93.72% |
Volume Distribution (VD): | 0.721 | Fu: | 9.28% |
CYP1A2-inhibitor: | 0.986 | CYP1A2-substrate: | 0.921 |
CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.081 |
CYP2C9-inhibitor: | 0.618 | CYP2C9-substrate: | 0.953 |
CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.887 |
CYP3A4-inhibitor: | 0.498 | CYP3A4-substrate: | 0.104 |
Clearance (CL): | 6.851 | Half-life (T1/2): | 0.629 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.191 |
Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.376 |
Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.913 |
Skin Sensitization: | 0.87 | Carcinogencity: | 0.029 |
Eye Corrosion: | 0.387 | Eye Irritation: | 0.978 |
Respiratory Toxicity: | 0.362 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
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D04AIT | ![]() |
0.413 | ||||
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D0K8KX | ![]() |
0.386 | ||||
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D06GCK | ![]() |
0.363 | ||||
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D07MGA | ![]() |
0.333 | ||||
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D0FA2O | ![]() |
0.291 | ||||
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D0G4KG | ![]() |
0.286 | ||||
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D04UTT | ![]() |
0.267 | ||||
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D0AZ8C | ![]() |
0.254 | ||||
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D0G5UB | ![]() |
0.250 | ||||
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D02TJS | ![]() |
0.248 |