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Name |
aspulvinone Q
|
Molecular Formula | C18H14O6 | |
IUPAC Name* |
4-hydroxy-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-(4-hydroxyphenyl)furan-2-one
|
|
SMILES |
COc1cc(C=C2OC(=O)C(c3ccc(O)cc3)=C2O)ccc1O
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|
InChI |
InChI=1S/C18H14O6/c1-23-14-8-10(2-7-13(14)20)9-15-17(21)16(18(22)24-15)11-3-5-12(19)6-4-11/h2-9,19-21H,1H3/b15-9-
|
|
InChIKey |
BTUICZZVRDNUHT-DHDCSXOGSA-N
|
|
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: | 326.3 | ALogp: | 3.0 |
HBD: | 3 | HBA: | 6 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
Heavy Atoms: | 24 | QED Weighted: | 0.743 |
Caco-2 Permeability: | -4.941 | MDCK Permeability: | 0.00002020 |
Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.005 |
Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.993 |
30% Bioavailability (F30%): | 0.294 |
Blood-Brain-Barrier Penetration (BBB): | 0.073 | Plasma Protein Binding (PPB): | 94.40% |
Volume Distribution (VD): | 0.505 | Fu: | 5.92% |
CYP1A2-inhibitor: | 0.685 | CYP1A2-substrate: | 0.455 |
CYP2C19-inhibitor: | 0.582 | CYP2C19-substrate: | 0.094 |
CYP2C9-inhibitor: | 0.645 | CYP2C9-substrate: | 0.93 |
CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.445 |
CYP3A4-inhibitor: | 0.789 | CYP3A4-substrate: | 0.329 |
Clearance (CL): | 7.926 | Half-life (T1/2): | 0.8 |
hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.148 |
Drug-inuced Liver Injury (DILI): | 0.629 | AMES Toxicity: | 0.134 |
Rat Oral Acute Toxicity: | 0.456 | Maximum Recommended Daily Dose: | 0.486 |
Skin Sensitization: | 0.453 | Carcinogencity: | 0.216 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.158 |
Respiratory Toxicity: | 0.311 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC003373 | 0.795 | D07MGA | 0.347 | ||||
ENC003492 | 0.766 | D04AIT | 0.344 | ||||
ENC005411 | 0.716 | D06TJJ | 0.337 | ||||
ENC002800 | 0.697 | D0AZ8C | 0.331 | ||||
ENC001557 | 0.488 | D0J7RK | 0.330 | ||||
ENC001573 | 0.471 | D0K8KX | 0.323 | ||||
ENC001848 | 0.471 | D06GCK | 0.320 | ||||
ENC003721 | 0.469 | D0Q9ON | 0.320 | ||||
ENC001771 | 0.465 | D06KYN | 0.307 | ||||
ENC005039 | 0.463 | D0E9CD | 0.293 |