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Name |
7-O-α-d-ribosyl-5-hydroxy-2-methyl-4H-chromen-4-one
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Molecular Formula | C11H14O4 | |
IUPAC Name* |
1-(2,6-dihydroxyphenyl)-3-methoxybutan-1-one
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|
SMILES |
COC(C)CC(=O)c1c(O)cccc1O
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InChI |
InChI=1S/C11H14O4/c1-7(15-2)6-10(14)11-8(12)4-3-5-9(11)13/h3-5,7,12-13H,6H2,1-2H3/t7-/m1/s1
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InChIKey |
WTHAUJUFOSVAKI-SSDOTTSWSA-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: | 210.23 | ALogp: | 1.7 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 15 | QED Weighted: | 0.748 |
Caco-2 Permeability: | -4.593 | MDCK Permeability: | 0.00001980 |
Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.016 |
30% Bioavailability (F30%): | 0.215 |
Blood-Brain-Barrier Penetration (BBB): | 0.475 | Plasma Protein Binding (PPB): | 80.56% |
Volume Distribution (VD): | 0.664 | Fu: | 22.72% |
CYP1A2-inhibitor: | 0.485 | CYP1A2-substrate: | 0.574 |
CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.337 |
CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.725 |
CYP2D6-inhibitor: | 0.201 | CYP2D6-substrate: | 0.357 |
CYP3A4-inhibitor: | 0.129 | CYP3A4-substrate: | 0.273 |
Clearance (CL): | 13.229 | Half-life (T1/2): | 0.743 |
hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.069 |
Drug-inuced Liver Injury (DILI): | 0.866 | AMES Toxicity: | 0.614 |
Rat Oral Acute Toxicity: | 0.564 | Maximum Recommended Daily Dose: | 0.029 |
Skin Sensitization: | 0.671 | Carcinogencity: | 0.757 |
Eye Corrosion: | 0.141 | Eye Irritation: | 0.977 |
Respiratory Toxicity: | 0.521 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC002350 | 0.711 | D0U0OT | 0.379 | ||||
ENC003828 | 0.600 | D08HVR | 0.328 | ||||
ENC001513 | 0.596 | D0Y6KO | 0.323 | ||||
ENC000690 | 0.568 | D0BA6T | 0.317 | ||||
ENC002237 | 0.560 | D07HBX | 0.314 | ||||
ENC004317 | 0.509 | D0I8FI | 0.311 | ||||
ENC002881 | 0.463 | D0P7JZ | 0.302 | ||||
ENC000390 | 0.438 | D0I3RO | 0.295 | ||||
ENC000404 | 0.422 | D04PHC | 0.293 | ||||
ENC002464 | 0.400 | D0V9EN | 0.293 |