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Name |
(E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one
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Molecular Formula | C15H12O5 | |
IUPAC Name* |
(E)-1-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one
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SMILES |
C1=CC(=C(C=C1O)O)C(=O)/C=C/C2=CC(=CC(=C2)O)O
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InChI |
InChI=1S/C15H12O5/c16-10-2-3-13(15(20)8-10)14(19)4-1-9-5-11(17)7-12(18)6-9/h1-8,16-18,20H/b4-1+
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InChIKey |
ZSMOFGFLBCKTKA-DAFODLJHSA-N
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Synonyms |
75514-30-6; (E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one; Pseudosindorin; Pseudoindorin; (E)-3-(3,5-DIHYDROXYPHENYL)-1-(2,4-DIHYDROXYPHENYL)PROPENONE; SCHEMBL17988249; DTXSID40654869; BDBM235645; LMPK12120018; MFCD13181844; ZINC14726145; AKOS016013231; CS-0199749; A865667; (E)-3-(3,5-Dihydroxy-phenyl)-1-(2,4-dihydroxy-phenyl)-propenone; (2E)-1-(2,4-Dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)prop-2-en-1-one; (E)-1-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2-propen-1-one (22)
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CAS | 75514-30-6 | |
PubChem CID | 42607520 | |
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: | 272.25 | ALogp: | 2.8 |
HBD: | 4 | HBA: | 5 |
Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 98.0 | Aromatic Rings: | 2 |
Heavy Atoms: | 20 | QED Weighted: | 0.508 |
Caco-2 Permeability: | -4.913 | MDCK Permeability: | 0.00000842 |
Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0.002 |
Human Intestinal Absorption (HIA): | 0.026 | 20% Bioavailability (F20%): | 0.991 |
30% Bioavailability (F30%): | 0.99 |
Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 94.28% |
Volume Distribution (VD): | 0.451 | Fu: | 2.80% |
CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.08 |
CYP2C19-inhibitor: | 0.205 | CYP2C19-substrate: | 0.042 |
CYP2C9-inhibitor: | 0.503 | CYP2C9-substrate: | 0.96 |
CYP2D6-inhibitor: | 0.652 | CYP2D6-substrate: | 0.793 |
CYP3A4-inhibitor: | 0.972 | CYP3A4-substrate: | 0.093 |
Clearance (CL): | 13.686 | Half-life (T1/2): | 0.903 |
hERG Blockers: | 0.257 | Human Hepatotoxicity (H-HT): | 0.19 |
Drug-inuced Liver Injury (DILI): | 0.312 | AMES Toxicity: | 0.539 |
Rat Oral Acute Toxicity: | 0.587 | Maximum Recommended Daily Dose: | 0.814 |
Skin Sensitization: | 0.95 | Carcinogencity: | 0.188 |
Eye Corrosion: | 0.265 | Eye Irritation: | 0.966 |
Respiratory Toxicity: | 0.128 |
Similar NPs | Similar Drugs | ||||||
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NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC001848 | 0.614 | D04AIT | 0.378 | ||||
ENC003688 | 0.543 | D0V9EN | 0.364 | ||||
ENC001097 | 0.537 | D07EXH | 0.362 | ||||
ENC001624 | 0.521 | D04XEG | 0.349 | ||||
ENC004624 | 0.455 | D0K8KX | 0.337 | ||||
ENC005996 | 0.446 | D00KRE | 0.307 | ||||
ENC002499 | 0.440 | D07MGA | 0.303 | ||||
ENC000107 | 0.429 | D08LFZ | 0.300 | ||||
ENC000069 | 0.424 | D01WJL | 0.292 | ||||
ENC002913 | 0.406 | D0Y7PG | 0.282 |