2-{3-Hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 4430533
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| Compound Synonyms | 2-{3-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol, 2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 129.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCC2CCCC(CC3CCCCC3)C2)CC1 |
| Np Classifier Class | Monomeric stilbenes |
| Deep Smiles | OCCOCOcccC=Ccccccc6))OC))))))))ccc6)O)))))))CCC6O))O))O |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Stilbenes |
| Scaffold Graph Node Level | C1CCC(CCC2CCCC(OC3CCCCO3)C2)CC1 |
| Classyfire Subclass | Stilbene glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[3-hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O8 |
| Scaffold Graph Node Bond Level | C(=Cc1cccc(OC2CCCCO2)c1)c1ccccc1 |
| Inchi Key | MFMQRDLLSRLUJY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | desoxyrhaponticin |
| Esol Class | Soluble |
| Functional Groups | CO, cC=Cc, cO, cOC, cOC(C)OC |
| Compound Name | 2-{3-Hydroxy-5-[2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
| Exact Mass | 404.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 404.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3 |
| Smiles | COC1=CC=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Stilbenoids |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15203173 - 2. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/10836743