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Manghaslin

PubChem CID: 11498684

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Compound Synonyms Manghaslin, 55696-57-6, 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one, 4H-1-Benzopyran-4-one, 3-[(O-6-deoxy-alpha-L-mannopyranosyl-(1-->2)-O-[6-deoxy-alpha-L-mannopyranosyl-(1-->6)]-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Quercetin 3-O-rutinoside-(1->2)-O-rhamnoside [Quercetin-3-O-(2G-alpha-L-rhamnosyl)-rutinoside], Quercetin 3-O-rutinoside-(1 inverted exclamation marku2)-O-rhamnoside, Quercetin 3-O-rutinoside-(1-->2)-O-rhamnoside, CHEMBL4103957, CHEBI:169386, DTXSID201318331, HY-N7993, MSK158909, AKOS040760662, FS-7274, DA-67062, Quercetin 3-O-2(g)-rhamnosyl-rutinoside, CS-0138936, Quercetin 3-O-rutinoside-(1-2)-O-rhamnoside, E80623, 3-{[(2S,3R,4S,5S,6R)-4,5-DIHYDROXY-3-{[(2S,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}-6-({[(2R,3R,4R,5R,6S)-3,4,5-TRIHYDROXY-6-METHYLOXAN-2-YL]OXY}METHYL)OXAN-2-YL]OXY}-2-(3,4-DIHYDROXYPHENYL)-5,7-DIHYDROXYCHROMEN-4-ONE
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 324.0
Hydrogen Bond Donor Count 12.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CC(CCC2CCCCC2)CCC1CC1CCCCC1
Np Classifier Class Flavonols
Deep Smiles OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))cccccc6)O))O
Heavy Atom Count 53.0
Classyfire Class Flavonoids
Description Quercetin 3-o-2(g)-rhamnosyl-rutinoside 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. Quercetin 3-o-2(g)-rhamnosyl-rutinoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-o-2(g)-rhamnosyl-rutinoside can be found in black elderberry, which makes quercetin 3-o-2(g)-rhamnosyl-rutinoside a potential biomarker for the consumption of this food product.
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1OC(COC2CCCCO2)CCC1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1300.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 15.0
Iupac Name 2-(3,4-dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -2.4
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Gsk 4 400 Rule False
Molecular Formula C33H40O20
Scaffold Graph Node Bond Level O=c1c(OC2OC(COC3CCCCO3)CCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key HKNBJSRIYRDSLB-MAWNCODISA-N
Silicos It Class Soluble
Fcsp3 0.5454545454545454
Logs -3.648
Rotatable Bond Count 8.0
Logd -0.316
Synonyms manghaslin
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name Manghaslin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 756.211
Formal Charge 0.0
Monoisotopic Mass 756.211
Hydrogen Bond Acceptor Count 20.0
Molecular Weight 756.7
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
Esol -2.3619068264150993
Inchi InChI=1S/C33H40O20/c1-9-19(38)23(42)26(45)31(48-9)47-8-17-21(40)25(44)30(53-32-27(46)24(43)20(39)10(2)49-32)33(51-17)52-29-22(41)18-15(37)6-12(34)7-16(18)50-28(29)11-3-4-13(35)14(36)5-11/h3-7,9-10,17,19-21,23-27,30-40,42-46H,8H2,1-2H3/t9-,10-,17+,19-,20-,21+,23+,24+,25-,26+,27+,30+,31+,32-,33-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O
Nring 6.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Taxonomy Direct Parent Flavonoid-3-O-glycosides
Np Classifier Superclass Flavonoids

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