Hibiscetin 3-glucoside
PubChem CID: 44259992
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| Compound Synonyms | Hibiscetin 3-glucoside, LMPK12113193 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 247.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@H]Occoccc6=O))cO)ccc6O))O)))))))cccO)ccc6)O))O))))))))CC[C@@H]6O))O))O |
| Heavy Atom Count | 35.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5,7,8-trihydroxy-3-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O14 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Inchi Key | FYQLKIUMCHVQQI-BXSJDGCOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | hibiscin glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@H](C)OC, coc |
| Compound Name | Hibiscetin 3-glucoside |
| Exact Mass | 496.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 496.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 496.4 |
| 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/C21H20O14/c22-4-10-14(29)16(31)17(32)21(33-10)35-20-15(30)11-6(23)3-9(26)13(28)19(11)34-18(20)5-1-7(24)12(27)8(25)2-5/h1-3,10,14,16-17,21-29,31-32H,4H2/t10-,14-,16?,17?,21-/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)O)O[C@@H]4C(C([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 | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Hibiscus Sabdariffa (Plant) Rel Props:Reference:ISBN:9788171360536