5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol
PubChem CID: 13499470
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| Compound Synonyms | 89946-11-2, 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol, trans-3,3',5,5'-tetrahydroxy-4'-methoxystilbene, 1,3-Benzenediol, 5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxy-, 3,3',5,5'-tetrahydroxy-4-methoxystilbene, (E)-4-Methoxystilbene-3,3',5,5'-tetrol, CHEMBL470459, SCHEMBL4929169, SCHEMBL4929178, CHEBI:192655, DTXSID001244287, AKOS040734125, trans-3,3a(2),5,5a(2)-Tetrahydroxy-4a(2)-methoxystilbene |
|---|---|
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H14O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKJYMZRGLINXRP-NSCUHMNNSA-N |
| Fcsp3 | 0.0666666666666666 |
| Logs | -2.852 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.784 |
| Compound Name | 5-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 274.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5126864 |
| Inchi | InChI=1S/C15H14O5/c1-20-15-13(18)6-10(7-14(15)19)3-2-9-4-11(16)8-12(17)5-9/h2-8,16-19H,1H3/b3-2+ |
| Smiles | COC1=C(C=C(C=C1O)/C=C/C2=CC(=CC(=C2)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:npass_chem_all