Kaempferol 3-(6''-acetylgalactoside)-7-rhamnoside
PubChem CID: 14353454
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| Compound Synonyms | Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside, Kaempferol 3-O-(6''-O-acetyl)glucoside-7-O-rhamside, [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methyl acetate, Kaempferol 3-(6''-acetylgalactoside)-7-rhamnoside, ((3R,6S)-3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-((2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl)oxyoxan-2-yl)methyl acetate, (3,4,5-Trihydroxy-6-((5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-((3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)-4H-chromen-3-yl)oxy)oxan-2-yl)methyl acetic acid, (3,4,5-trihydroxy-6-(5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl)oxyoxan-2-yl)methyl acetate, (3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetic acid, [(3R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-2-yl]methyl acetate, Kaempferol-3-glucoside(6'-O-acetate)-7-rhamnoside, CHEBI:192046 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 251.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | CC=O)OCCOCOccoccc6=O))cO)ccc6)OCOCC)CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))O |
| Heavy Atom Count | 45.0 |
| Classyfire Class | Flavonoids |
| Description | Isolated from Vicia faba. Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside is found in pulses and broad bean. |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-3-yl]oxyoxan-2-yl]methyl acetate |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -0.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H32O16 |
| Scaffold Graph Node Bond Level | O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | GMYLPJSOUAYAGD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 9-Fluoro-11,17,21-trihydroxypregna-1,4-diene-3,20-dione, 9-Fluoroprednisolone, a-Rhamnoisorobin 3-O-(6-O-acetyl-b-D-galactopyranoside), Isoflupredone, Kaempferol 3-(6''-acetylgalactoside) 7-rhamnoside, Kaempferol 3-(6''-acetylgalactoside)-7-rhamnoside, 9-fluoro-11,17,21-Trihydroxypregna-1,4-diene-3,20-dione, (3,4,5-Trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4H-chromen-3-yl]oxy}oxan-2-yl)methyl acetic acid, kaempferol 3-o-(6''-o-acetyl)glucoside-7-o-rhamnoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cO, cOC(C)OC, coc |
| Compound Name | Kaempferol 3-(6''-acetylgalactoside)-7-rhamnoside |
| Kingdom | Organic compounds |
| Exact Mass | 636.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.169 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 636.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3 |
| Smiles | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)COC(=O)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Flavonoid-7-O-glycosides |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Vicia Faba (Plant) Rel Props:Source_db:fooddb_chem_all