Kaempferol 4'-glucoside
PubChem CID: 5491693
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| Compound Synonyms | 52222-74-9, Kaempferol 4'-glucoside, Kaempferol-4'-O-beta-D-glucopyranoside, Kaempferol 4'-O-beta-D-glucopyranoside, 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, Kaempferol-4'-glucoside, Kaempferol-4'-glucoside, Kaempferol-4'-O-beta-D-glucopyranoside, Kaempferol 4'-beta-glucoside, Kaempferol 4?-O-glucoside, CHEBI:75795, DTXSID20966598, 3,5,7-trihydroxy-2-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one, 3,5,7-trihydroxy-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one, HY-N2054, AKOS032946052, CS-0018543, F17719, 4'-ss-D-Glucopyranosyloxy-7,9-dihydroxyflavonol, Q27145546, 4-(3,5,7-Trihydroxy-4-oxo-4H-1-benzopyran-2-yl)phenyl hexopyranoside, 4-(3,5,7-trihydroxy-4-oxo-4H-chromen-2-yl)phenyl beta-D-glucopyranoside, KAEMPFEROL-4-GLUCOSIDE, KAEMPFEROL-4-O-BETA-D-GLUCOPYRANOSIDE, Kaempferol-4 inverted exclamation mark -glucoside, Kaempferol-4 inverted exclamation mark -O-, A-D-glucopyranoside |
|---|---|
| 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 | CC1CC(C2CCC(CC3CCCCC3)CC2)CC2CCCCC12 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OC[C@H]O[C@@H]Occcccc6))cocccO)ccc6c=O)c%10O))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC(OC3CCCCO3)CC2)OC2CCCCC12 |
| 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 | 3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 0.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O11 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc(OC3CCCCO3)cc2)oc2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUCGRWHWAGXNQS-HMGRVEAOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.883 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.255 |
| Synonyms | kaempferol-4'-beta-glucoside, kaempferol-4-o-beta-d-glucopyranoside |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cO, cO[C@@H](C)OC, coc |
| Compound Name | Kaempferol 4'-glucoside |
| Prediction Hob Swissadme | 0.0 |
| 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 |
| Esol | -2.8141560000000005 |
| Inchi | InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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 Cytisus Scoparius (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Sedum Ewersii (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Urena Lobata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all