Isorhapontigenin
PubChem CID: 5318650
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| Compound Synonyms | Isorhapontigenin, 32507-66-7, Isorhapotogenin, 3'-Methoxyresveratrol, Isorhapotigenin, 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol, CZ49V3K5HS, CHEMBL110370, 1,3-Benzenediol, 5-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-, (E)-5-(4-hydroxy-3-methoxystyryl)benzene-1,3-diol, 5-[2-(4-Hydroxy-3-methoxyphenyl)ethenyl]-1,3-benzenediol, 5-[(1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL]-1,3-BENZENEDIOL, 5-((1E)-2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-1,3-BENZENEDIOL, 20767-15-1, 3'-methoxy-resveratrol, 5-((E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl)benzene-1,3-diol, MFCD12407151, ISOR, (E)-isorhapontigenin, UNII-CZ49V3K5HS, Isorhapontigenin (Standard), MEGxp0_001015, SCHEMBL13004148, SCHEMBL14782177, ACon1_000713, HY-N2593R, ANNNBEZJTNCXHY-NSCUHMNNSA-N, CHEBI:167830, DTXSID601045304, 5-[(E)-2-(4-hydroxy-3-methoxy-phenyl)vinyl]benzene-1,3-diol, HY-N2593, BDBM50630673, AKOS015915135, AC-7023, FI74525, NCGC00169431-01, AS-49334, CS-0022945, I0804, NS00097373, 3,5,4'-trihydroxy-3'-methoxy-trans-stilbene, 3,4',5-Trihydroxy-3'-methoxy-trans-stilbene, H10554, Q6086299, 3,4',5-STILBENETRIOL, 3'-METHOXY-, (E)-, 1,3-Benzenediol, 5-[2-(4-hydroxy-3-methoxyphenyl)ethenyl]-, 1,3-BENZENEDIOL, 5-(2-(4-HYDROXY-3-METHOXYPHENYL)ETHENYL)-, (E)-, 803-480-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCCC2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | COccc/C=C/cccO)ccc6)O))))))))ccc6O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANNNBEZJTNCXHY-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0666666666666666 |
| Logs | -2.55 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.349 |
| Synonyms | isorhapontigenin |
| Esol Class | Soluble |
| Functional Groups | c/C=C/c, cO, cOC |
| Compound Name | Isorhapontigenin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| 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 | -3.972361021052631 |
| Inchi | InChI=1S/C15H14O4/c1-19-15-8-10(4-5-14(15)18)2-3-11-6-12(16)9-13(17)7-11/h2-9,16-18H,1H3/b3-2+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O)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 Iris Domestica (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12587695 - 2. Outgoing r'ship
FOUND_INto/from Rheum Undulatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stuhlmannia Moavi (Plant) Rel Props:Source_db:cmaup_ingredients