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Name |
1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
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Molecular Formula | C13H18O4 | |
IUPAC Name* |
1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
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SMILES |
CCCC(=O)C1=C(C=C(C(=C1O)CC)O)OC
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InChI |
InChI=1S/C13H18O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h7,15-16H,4-6H2,1-3H3
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InChIKey |
GRQAKVFPDMDUIF-UHFFFAOYSA-N
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Synonyms |
Deoxyphomalone; 1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one; 159686-24-5; CHEBI:182859; DTXSID901347151; ZINC15205786; BS-1513; 2-ethyl-5 -methoxy-4-( 1-oxobutyl)-1 ,3-benzenediol; 3-Ethyl-2,4-dihydroxy-6-methoxybutyrophenone; Deoxy-phomalone; 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone, >=95% (LC/MS-UV); NCGC00381029-01!1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)butan-1-one
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CAS | 159686-24-5 | |
PubChem CID | 26470515 | |
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: | 238.28 | ALogp: | 3.0 |
HBD: | 2 | HBA: | 4 |
Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
Heavy Atoms: | 17 | QED Weighted: | 0.771 |
Caco-2 Permeability: | -4.667 | MDCK Permeability: | 0.00001610 |
Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.01 |
Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.027 |
30% Bioavailability (F30%): | 0.005 |
Blood-Brain-Barrier Penetration (BBB): | 0.317 | Plasma Protein Binding (PPB): | 94.52% |
Volume Distribution (VD): | 0.815 | Fu: | 5.05% |
CYP1A2-inhibitor: | 0.96 | CYP1A2-substrate: | 0.939 |
CYP2C19-inhibitor: | 0.271 | CYP2C19-substrate: | 0.419 |
CYP2C9-inhibitor: | 0.519 | CYP2C9-substrate: | 0.817 |
CYP2D6-inhibitor: | 0.699 | CYP2D6-substrate: | 0.615 |
CYP3A4-inhibitor: | 0.219 | CYP3A4-substrate: | 0.195 |
Clearance (CL): | 10.874 | Half-life (T1/2): | 0.673 |
hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.041 |
Drug-inuced Liver Injury (DILI): | 0.465 | AMES Toxicity: | 0.308 |
Rat Oral Acute Toxicity: | 0.314 | Maximum Recommended Daily Dose: | 0.033 |
Skin Sensitization: | 0.63 | Carcinogencity: | 0.06 |
Eye Corrosion: | 0.004 | Eye Irritation: | 0.864 |
Respiratory Toxicity: | 0.459 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000967 | 0.755 | D0WY9N | 0.330 | ||||
ENC005954 | 0.491 | D08VYV | 0.286 | ||||
ENC002881 | 0.474 | D03LGG | 0.277 | ||||
ENC004507 | 0.409 | D0U5CE | 0.277 | ||||
ENC001513 | 0.404 | D07MEH | 0.265 | ||||
ENC004983 | 0.394 | D0Y6KO | 0.264 | ||||
ENC004096 | 0.376 | D0J1VY | 0.256 | ||||
ENC005634 | 0.375 | D02LCR | 0.253 | ||||
ENC005102 | 0.369 | D08EVN | 0.253 | ||||
ENC005101 | 0.369 | D0E9CD | 0.250 |