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Name |
Versicobenzo B
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Molecular Formula | C10H10O5 | |
IUPAC Name* |
5,7-dihydroxy-6-methoxy-4-methyl-3H-2-benzofuran-1-one
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|
SMILES |
CC1=C2COC(=O)C2=C(C(=C1O)OC)O
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|
InChI |
InChI=1S/C10H10O5/c1-4-5-3-15-10(13)6(5)8(12)9(14-2)7(4)11/h11-12H,3H2,1-2H3
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|
InChIKey |
IQSQGZXOMFBDKJ-UHFFFAOYSA-N
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|
Synonyms |
Versicobenzo B
|
|
CAS | NA | |
PubChem CID | 156582406 | |
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: | 210.18 | ALogp: | 1.5 |
HBD: | 2 | HBA: | 5 |
Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 76.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 15 | QED Weighted: | 0.687 |
Caco-2 Permeability: | -5.045 | MDCK Permeability: | 0.00000963 |
Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.01 |
Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.009 |
30% Bioavailability (F30%): | 0.002 |
Blood-Brain-Barrier Penetration (BBB): | 0.018 | Plasma Protein Binding (PPB): | 96.44% |
Volume Distribution (VD): | 0.465 | Fu: | 9.74% |
CYP1A2-inhibitor: | 0.677 | CYP1A2-substrate: | 0.91 |
CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.076 |
CYP2C9-inhibitor: | 0.23 | CYP2C9-substrate: | 0.455 |
CYP2D6-inhibitor: | 0.097 | CYP2D6-substrate: | 0.231 |
CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.088 |
Clearance (CL): | 14.477 | Half-life (T1/2): | 0.889 |
hERG Blockers: | 0.028 | Human Hepatotoxicity (H-HT): | 0.115 |
Drug-inuced Liver Injury (DILI): | 0.323 | AMES Toxicity: | 0.017 |
Rat Oral Acute Toxicity: | 0.643 | Maximum Recommended Daily Dose: | 0.053 |
Skin Sensitization: | 0.895 | Carcinogencity: | 0.68 |
Eye Corrosion: | 0.253 | Eye Irritation: | 0.918 |
Respiratory Toxicity: | 0.256 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
D04FBR | 0.351 | ||||||
D06GCK | 0.253 | ||||||
D07MGA | 0.247 | ||||||
D0G4KG | 0.240 | ||||||
D0WY9N | 0.231 | ||||||
D04UTT | 0.216 | ||||||
D0L1JW | 0.212 | ||||||
D08SKH | 0.211 | ||||||
D07MEH | 0.205 | ||||||
D04TDQ | 0.202 |