2'-Hydroxygenistein 8-C-glucoside
PubChem CID: 129847945
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2'-Hydroxygenistein 8-C-glucoside, 2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2C(C3CCCCC3)CCCC12 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]OC[C@@H][C@H][C@@H]6O))O))O))ccO)cccc6occc6=O))cccccc6O)))O))))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2C(C3CCCCO3)CCCC12 |
| Classyfire Subclass | Isoflavonoid c-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(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 | -0.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2c(C3CCCCO3)cccc12 |
| Inchi Key | HXZMIYTWLNHLCX-CFVFPOCXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone, 2',4',5,7-tetrahydroxy-8-c-glucosylisoflavone (2-hydroxygenistein-8-c-glucoside), 2'-hydroxygenistein 8-c glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cO, coc |
| Compound Name | 2'-Hydroxygenistein 8-C-glucoside |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| 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/C21H20O11/c22-5-13-17(28)18(29)19(30)21(32-13)15-12(26)4-11(25)14-16(27)9(6-31-20(14)15)8-2-1-7(23)3-10(8)24/h1-4,6,13,17-19,21-26,28-30H,5H2/t13-,17-,18+,19-,21?/m1/s1 |
| Smiles | C1=CC(=C(C=C1O)O)C2=COC3=C(C2=O)C(=CC(=C3C4[C@@H]([C@H]([C@@H]([C@H](O4)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 | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Senna Siamea (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788187748090