This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration. This website is for informational and educational purposes only. Please do not self-medicate; contact a medical professional for advice before administration.

Cacticin

PubChem CID: 5318644

Connections displayed (default: 10).
Loading graph...

Compound Synonyms Cacticin, Isorhamnetin 3-O-galactoside, 6743-92-6, Isorhamnetin-3-O-galactoside, Isorhamnetol 3-o-galactoside, 12KOU8P94F, isohamnetin 3-O-galactoside, UNII-12KOU8P94F, CHEMBL516621, CHEBI:75751, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Isorhamnetin 3-beta-D-galactopyranoside, isorhamnetin 3-O-beta-D-galactopyranoside, 3,4',5,7-Tetrahydroxy-3'-methoxyflavone 3-beta-D-galactopyranoside, 4H-1-Benzopyran-4-one, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-, DTXSID90855824, HY-N2082, BDBM50292372, MFCD29036636, AKOS040760479, DA-74584, MS-28871, 1ST161758, CS-0018587, ISORHAMNETIN 3-.BETA.-D-GALACTOPYRANOSIDE, Q27145529, 3,4',5,7-TETRAHYDROXY-3'-METHOXYFLAVONE 3-.BETA.-D-GALACTOPYRANOSIDE, 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-HH-chromen-3-yl beta-D-galactopyranoside, 4H-1-BENZOPYRAN-4-ONE, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(4-HYDROXY-3-METHOXYPHENYL)-
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 196.0
Hydrogen Bond Donor Count 7.0
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))cO)ccc6)O)))))))cccccc6)OC)))O))))))))[C@@H][C@H][C@H]6O))O))O
Heavy Atom Count 34.0
Classyfire Class Flavonoids
Description Isorhamnetin 3-galactoside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-galactoside can be synthesized from beta-D-galactose. Isorhamnetin 3-galactoside can also be synthesized into isorhamnetin. Isorhamnetin 3-galactoside can be found in a number of food items such as caraway, common bean, almond, and green bean, which makes isorhamnetin 3-galactoside a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 773.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Uniprot Id P08908
Iupac Name 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 0.7
Gsk 4 400 Rule False
Molecular Formula C22H22O12
Scaffold Graph Node Bond Level O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key CQLRUIIRRZYHHS-UVHBULKNSA-N
Silicos It Class Soluble
Fcsp3 0.3181818181818182
Logs -3.973
Rotatable Bond Count 5.0
Logd 0.294
Synonyms Cacticin, Isorhamnetin 3-galactoside, Isorhamnetin 3-O-galactoside, cacticin
Esol Class Soluble
Functional Groups CO, c=O, cO, cOC, cO[C@@H](C)OC, coc
Compound Name Cacticin
Prediction Hob Swissadme 0.0
Exact Mass 478.111
Formal Charge 0.0
Monoisotopic Mass 478.111
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 478.4
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 -2.8936524941176476
Inchi InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
Smiles COC1=C(C=CC(=C1)C2=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