kaempferol 3-O-beta-D-galactoside(1-)
PubChem CID: 25201364
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| Compound Synonyms | kaempferol 3-O-beta-D-galactoside(1-), CHEBI:76104, Q27145753, 3-(beta-D-galactopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-olate, 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 189.0 |
| Hydrogen Bond Donor Count | 6.0 |
| 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))c[O-])ccc6)O)))))))cccccc6))O))))))))[C@@H][C@H][C@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-5-olate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H19O11- |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPUKWEQWGBDDQB-DTGCRPNFSA-M |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.986 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.34 |
| Synonyms | kaempferol 3-o-beta-d-galactoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, c[O-], coc |
| Compound Name | kaempferol 3-O-beta-D-galactoside(1-) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 447.093 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 447.093 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 447.4 |
| 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 |
| Esol | -2.807906400000001 |
| Inchi | InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/p-1/t13-,15+,17+,18-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)[O-])O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| 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 Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Eupatorium Lindleyanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Reference:ISBN:9770972795006 - 4. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all