3-(2,3-Dihydroxy-3-Methylbutyl)Resveratrol
PubChem CID: 10991144
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| Compound Synonyms | CHEMBL446319, 3-(2,3-dihydroxy-3-methylbutyl)resveratrol, 5-((E)-2-(3-((2R)-2,3-dihydroxy-3-methylbutyl)-4-hydroxyphenyl)ethenyl)benzene-1,3-diol, 5-[(E)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethenyl]benzene-1,3-diol, 3-DMR cpd, BDBM50269597 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 412.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P23219, P35354 |
| Iupac Name | 5-[(E)-2-[3-[(2R)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethenyl]benzene-1,3-diol |
| Prediction Hob | 0.0 |
| Target Id | NPT30, NPT31 |
| Xlogp | 2.7 |
| Molecular Formula | C19H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BPJJUNOJJPFGCB-OAJJDEHYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.73 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.25 |
| Compound Name | 3-(2,3-Dihydroxy-3-Methylbutyl)Resveratrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6293560000000005 |
| Inchi | InChI=1S/C19H22O5/c1-19(2,24)18(23)10-14-7-12(5-6-17(14)22)3-4-13-8-15(20)11-16(21)9-13/h3-9,11,18,20-24H,10H2,1-2H3/b4-3+/t18-/m1/s1 |
| Smiles | CC(C)([C@@H](CC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)O)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Dadah (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Canthium Berberidifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all