ent-Catechin 7-O-beta-D-glucopyranoside
PubChem CID: 44257086
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| Compound Synonyms | ent-Catechin 7-O-beta-D-glucopyranoside, LMPK12020061 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC3CCC(C4CCCCC4)CC3C2)CC1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OCCO[C@@H]OcccO[C@@H][C@@H]Cc6cc%10)O))))O))cccccc6)O))O)))))))))))C[C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCC(OC4CCCCO4)CC3O2)CC1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 623.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,4S,5S)-2-[[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -1.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O11 |
| Scaffold Graph Node Bond Level | c1ccc(C2CCc3ccc(OC4CCCCO4)cc3O2)cc1 |
| Inchi Key | VLFIBROLAXKPQK-BVTYEOBZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+)-catechin-7-o-beta-d-xylopyranoside |
| Esol Class | Very soluble |
| Functional Groups | CO, cO, cOC, cO[C@@H](C)OC |
| Compound Name | ent-Catechin 7-O-beta-D-glucopyranoside |
| Exact Mass | 452.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 452.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)30-9-4-12(24)10-6-14(26)20(31-15(10)5-9)8-1-2-11(23)13(25)3-8/h1-5,14,16-29H,6-7H2/t14-,16?,17-,18+,19?,20-,21-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O[C@H]3C([C@H]([C@@H](C(O3)CO)O)O)O)C4=CC(=C(C=C4)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 Corylus Avellana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279