Hydroxygenistein
PubChem CID: 129636354
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| Compound Synonyms | hydroxygenistein |
|---|---|
| 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 | CC1CC2CC(CC3CCCCC3)CCC2CC1C1CCCCC1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OCCO[C@@H]OcccO)ccc6)oc=O)cc6O))cccccc6))O))))))))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1OC2CC(OC3CCCCO3)CCC2CC1C1CCCCC1 |
| Classyfire Subclass | Isoflavonoid o-glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4,5-dihydroxy-3-(4-hydroxyphenyl)-7-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1oc2cc(OC3CCCCO3)ccc2cc1-c1ccccc1 |
| Inchi Key | RLWUVXWTTCLDMO-ACTPKOLHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hydroxygenistein |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Hydroxygenistein |
| 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/c22-7-13-16(25)18(27)19(28)21(32-13)30-10-5-11(24)15-12(6-10)31-20(29)14(17(15)26)8-1-3-9(23)4-2-8/h1-6,13,16,18-19,21-28H,7H2/t13?,16-,18?,19?,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C3=C(C=C(C=C3OC2=O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Coumarins |
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