4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol
PubChem CID: 5279245
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| Compound Synonyms | cis-Scirpusin A, (cis)-1,2-Benzenediol, 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2-benzofuranyl]-, 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 131.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CC(C4CCCCC4)C(C4CCCCC4)C23)CC1 |
| Np Classifier Class | Oligomeric stibenes |
| Deep Smiles | Occc/C=Ccccccc6))O)))))))ccc6)O[C@H][C@@H]5cccO)ccc6)O)))))))cccccc6)O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | 2-arylbenzofuran flavonoids |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC3OC(C4CCCCC4)C(C4CCCCC4)C23)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 712.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-2-yl]benzene-1,2-diol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H22O7 |
| Scaffold Graph Node Bond Level | C(=Cc1cccc2c1C(c1ccccc1)C(c1ccccc1)O2)c1ccccc1 |
| Inchi Key | VJVQHVVOEFJLIO-HQAJZZHBSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | scirpusin a |
| Esol Class | Poorly soluble |
| Functional Groups | c/C=Cc, cO, cOC |
| Compound Name | 4-[(2R,3R)-3-(3,5-dihydroxyphenyl)-6-hydroxy-4-[(Z)-2-(4-hydroxyphenyl)vinyl]-2,3-dihydrobenzofuran-2-yl]benzene-1,2-diol |
| Exact Mass | 470.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H22O7/c29-19-6-2-15(3-7-19)1-4-16-9-22(32)14-25-26(16)27(18-10-20(30)13-21(31)11-18)28(35-25)17-5-8-23(33)24(34)12-17/h1-14,27-34H/b4-1-/t27-,28+/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C\C2=C3[C@H]([C@@H](OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O |
| 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 Bolboschoenus Glaucus (Plant) Rel Props:Reference:ISBN:9788172363093 - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20355118