2'-Hydroxygenistein-7-O-glucoside
PubChem CID: 10275537
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| Compound Synonyms | 2'-Hydroxygenistein-7-O-glucoside, 137351-12-3, CHEMBL4176874, DTXSID101346654, Q63395526 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C(C2CCCCC2)CCC2CC(CC3CCCCC3)CCC21 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | OC[C@H]O[C@@H]OcccO)ccc6)occc6=O))cccccc6O)))O))))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCCCC2)COC2CC(OC3CCCCO3)CCC21 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(2,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccccc2)coc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | VYYHGKQKCBDQKO-CMWLGVBASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hydroxygenisten |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | 2'-Hydroxygenistein-7-O-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/c22-6-15-18(27)19(28)20(29)21(32-15)31-9-4-13(25)16-14(5-9)30-7-11(17(16)26)10-2-1-8(23)3-12(10)24/h1-5,7,15,18-25,27-29H,6H2/t15-,18-,19+,20-,21-/m1/s1 |
| Smiles | C1=CC(=C(C=C1O)O)C2=COC3=CC(=CC(=C3C2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Rhynchosia Minima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279