(Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene
PubChem CID: 13499471
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| Compound Synonyms | (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene, 5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol, 3,3',5,5'-tetrahydroxy-4-methoxystilbene, CHEBI:174600, 4-Methoxy-3,3',5,5'-tetrahydroxystilbene, cis-3,5,3',5'-tetrahydroxy-4-methoxystilbene, 5-[2-(3,5-Dihydroxyphenyl)ethenyl]-2-methoxy-1,3-benzenediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.2 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COccO)cccc6O)))/C=CcccO)ccc6)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Stilbenes |
| Description | Isolated from Phoenix dactylifera (date). (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene is found in fruits. |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 310.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(Z)-2-(3,5-dihydroxyphenyl)ethenyl]-2-methoxybenzene-1,3-diol |
| Prediction Hob | 1.0 |
| Class | Stilbenes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O5 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKJYMZRGLINXRP-IHWYPQMZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -4.019 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.979 |
| Synonyms | 3,3',5,5'-Tetrahydroxy-4-methoxystilbene, 4-Methoxy-3,3',5,5'-tetrahydroxystilbene, 5-[2-(3,5-Dihydroxyphenyl)ethenyl]-2-methoxy-1,3-benzenediol, cis-3,5,3',5'-tetrahydroxy-4-methoxy-stilbene |
| Esol Class | Soluble |
| Functional Groups | c/C=Cc, cO, cOC |
| Compound Name | (Z)-4-Methoxy-3,3',5,5'-tetrahydroxystilbene |
| Kingdom | Organic compounds |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| 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 | 8.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Stilbenes |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Wikstroemia Monticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:npass_chem_all