Kaempferol 3-sophoroside 7-glucoside
PubChem CID: 12960459
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| Compound Synonyms | Kaempferol 3-sophoroside 7-glucoside, CHEBI:191788, B0005-053547, 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 345.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1 |
| Np Classifier Class | Flavonols |
| Deep Smiles | OCCOCOccoccc6=O))cO)ccc6)OCOCCO))CCC6O))O))O))))))))))))cccccc6))O))))))))CCC6O))O))OCOCCO))CCC6O))O))O |
| Heavy Atom Count | 54.0 |
| Classyfire Class | Flavonoids |
| Description | Constituent of Trigonella foenum-graecum (fenugreek). Kaempferol 3-(glucosyl-(1->2)-galactoside) 7-glucoside is found in herbs and spices. |
| Scaffold Graph Node Level | OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1 |
| Classyfire Subclass | Flavonoid glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Class | Flavonoids |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.7 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavonoid glycosides |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H40O21 |
| Scaffold Graph Node Bond Level | O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12 |
| Inchi Key | MBFNAZBJKVFNKZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 10.0 |
| State | Solid |
| Synonyms | Kaempferol 3-(glucopyranosyl-(1->2)-galactoside) 7-glucoside, Kaempferol 3-O-[b-D-glucopyranosyl-(1->2)-b-D-galactopyranoside] 7-O-glucopyranoside, Populnin 3-O-[b-D-glucosyl-(1->2)-b-D-galactopyranoside], kaempferol-3-sophoroside-7-glucoside |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)OC, c=O, cO, cOC(C)OC, coc |
| Compound Name | Kaempferol 3-sophoroside 7-glucoside |
| Kingdom | Organic compounds |
| Exact Mass | 772.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 772.206 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 772.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)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 |
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