5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol
PubChem CID: 636928
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| Compound Synonyms | 3-(gamma,gamma-Dimethylallyl)resveratrol, CHEMBL457145, 5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol, 3-( , -Dimethylallyl)resveratrol, 3-(dimethylallyl)resveratrol, SCHEMBL22192930, BDBM50269596, 5-{2-[4-Hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-vinyl}-benzene-1,3-diol, 1,3-benzenediol, 5-[(E)-2-[4-hydroxy-3-(3-methyl-2-butenyl)phenyl]ethenyl]-, 5-{(E)-2-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]vinyl}benzene-1,3-diol, InChI=1/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | 5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | 5.1 |
| Molecular Formula | C19H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BWCJJGGZRYKPID-SNAWJCMRSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -3.515 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.05 |
| Compound Name | 5-[(E)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]ethenyl]benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.998605563636363 |
| Inchi | InChI=1S/C19H20O3/c1-13(2)3-7-16-9-14(6-8-19(16)22)4-5-15-10-17(20)12-18(21)11-15/h3-6,8-12,20-22H,7H2,1-2H3/b5-4+ |
| Smiles | CC(=CCC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
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