(E)-5-(4-Methoxystyryl)benzene-1,3-diol
PubChem CID: 6255462
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| Compound Synonyms | 33626-08-3, (E)-5-(4-Methoxystyryl)benzene-1,3-diol, Desoxyrhapontigenin, RESVERATROL 4'-METHYL ETHER, Deoxyrhapontigenin, 4'-O-Methylresveratrol, 4-Methoxyresveratrol, 3,5-Dihydroxy-4'-methoxystilbene, RU7RRY3RUW, (E)-5-(4-Methoxystyryl)benzene-13-diol, 4'-O-methyl-trans-resveratrol, CHEMBL291501, BML 233, DHMS cpd, 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol, Desoxyrhaponigenin, MFCD12407152, 1,3-Benzenediol, 5-[(1E)-2-(4-methoxyphenyl)ethenyl]-, UNII-RU7RRY3RUW, 5-[2-(4-Methoxyphenyl)ethenyl]-1,3-benzenediol, DesfluoroHydroxyFallypride, Spectrum5_000570, BSPBio_003527, SCHEMBL563261, SCHEMBL563262, HY-N2485R, BML-233, 4'-Methoxyresveratrol (Standard), CHEBI:108593, CHEBI:232084, IHVRWFJGOIWMGC-NSCUHMNNSA-N, DTXSID101031720, GLXC-02880, 3,5-dihydroxy-4''-methoxystilbene, HY-N2485, BDBM50085541, CCG-38350, s3939, 5-(4-methoxystyryl)benzene-1,3-diol, AKOS015915073, AC-7025, FM74527, SDCCGMLS-0066773.P001, QTL1_000070, trans-3,5-dihydroxy-4'-methoxystilbene, (E)-3,5-dihydroxy-4''-methoxystilbene, 13E-3,5-dihydroxy-4''-methoxystilbene, NCGC00094628-01, NCGC00094628-02, 3,5-dihydroxy-4'-methoxy-trans-stilbene, DS-15252, trans-3,5-dihydroxy-4''-methoxystilbene, CS-0022756, (E)-3,5-DIHYDROXY-4'-METHOXYSTILBENE, C22988, 3,5-STILBENEDIOL, 4'-METHOXY-, (E)-, SR-05000002490, (E)-5-(4-Methoxystyryl)benzene-1 pound not3-diol, 1,3-Benzenediol, 5-[2-(4-methoxyphenyl)ethenyl]-, 5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol, SR-05000002490-1, 5-[(E)-2-(4-methoxyphenyl)vinyl]benzene-1,3-diol, BRD-K02671211-001-02-2, BRD-K02671211-001-03-0, E 5-[2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol, Q17299987, 5-[(E)-2-(4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol, 5-[2-((E)-4-Methoxy-phenyl)-vinyl]-benzene-1,3-diol, 1,3-Benzenediol, 5-[(E)-2-(4-methoxyphenyl)ethenyl]-, 5-((1E)-2-(4-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL, 1,3-BENZENEDIOL, 5-(2-(4-METHOXYPHENYL)ETHENYL)-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COcccccc6))/C=C/cccO)ccc6)O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 259.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P37230, P23219, P35354, P02545, B2RXH2, P51450, P18054, Q64669, Q9NUW8, Q9NPD5, Q9Y6L6, Q16678, P04798, O75762, P03372 |
| Iupac Name | 5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT30, NPT31, NPT483, NPT48, NPT1119, NPT1604, NPT1603 |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHVRWFJGOIWMGC-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -3.182 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.395 |
| Synonyms | 35-dihydroxy-4-methoxystilbene, desoxyrhapontigenin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/c, cO, cOC |
| Compound Name | (E)-5-(4-Methoxystyryl)benzene-1,3-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8109321333333335 |
| Inchi | InChI=1S/C15H14O3/c1-18-15-6-4-11(5-7-15)2-3-12-8-13(16)10-14(17)9-12/h2-10,16-17H,1H3/b3-2+ |
| Smiles | COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15203173 - 3. Outgoing r'ship
FOUND_INto/from Rheum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rheum Webbianum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093