5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
PubChem CID: 102446088
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2C(CC3CCCCC3)CC(C3CCCCC3)CC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ccO)cCcccccc6))O))))))ccc6O))c=O)cco6)cccccc6))O |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2C(CC3CCCCC3)CC(C3CCCCO3)CC12 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 881.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H26O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccccc2)oc2c(Cc3ccccc3)cc(C3CCCCO3)cc12 |
| Inchi Key | QSEKYEYPJACWFH-JVOWPQRDSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 8-c-p-hydroxybenzoylisovitexin |
| Esol Class | Moderately soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| Exact Mass | 538.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 538.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C28H26O11/c29-11-19-23(34)25(36)26(37)28(39-19)21-22(33)16(9-12-1-5-14(30)6-2-12)27-20(24(21)35)17(32)10-18(38-27)13-3-7-15(31)8-4-13/h1-8,10,19,23,25-26,28-31,33-37H,9,11H2/t19-,23-,25+,26-,28+/m1/s1 |
| Smiles | C1=CC(=CC=C1CC2=C(C(=C(C3=C2OC(=CC3=O)C4=CC=C(C=C4)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrullus Colocynthis (Plant) Rel Props:Reference:ISBN:9788171360536