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Methyl hesperidin

PubChem CID: 5284419

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Compound Synonyms Methyl hesperidin, 11013-97-1, Methylhesperidin, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one, DTXSID7020841, CHEBI:81056, K324U7386B, DTXCID90841, (S)-2-(3,4-Dimethoxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, Methylated Hesperidin (mixture of isomers), CAS-11013-97-1, CCRIS 4278, UNII-K324U7386B, CHEMBL3184988, GUMSHIGGVOJLBP-SLRPQMTOSA-N, METHYL HESPERIDIN [WHO-DD], Tox21_202328, Tox21_302739, AKOS015960520, NCGC00249210-01, NCGC00256545-01, NCGC00259877-01, AC-11572, C17393, Q27155011, (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, (2S)-2-[3,4-bis(methyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside, 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3,4-DIMETHOXYPHENYL)-, (2S)-, 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, MONOMETHYL ETHER, (2S)-
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 223.0
Hydrogen Bond Donor Count 7.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12
Np Classifier Class Flavanones
Deep Smiles COcccccc6OC))))[C@@H]CC=O)ccO6)cccc6O)))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))O))O
Heavy Atom Count 44.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 956.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Iupac Name (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.8
Gsk 4 400 Rule False
Molecular Formula C29H36O15
Scaffold Graph Node Bond Level O=C1CC(c2ccccc2)Oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc21
Prediction Swissadme 0.0
Inchi Key GUMSHIGGVOJLBP-SLRPQMTOSA-N
Silicos It Class Soluble
Fcsp3 0.5517241379310345
Logs -3.691
Rotatable Bond Count 8.0
Logd 0.32
Synonyms methylhesperidin
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC
Compound Name Methyl hesperidin
Prediction Hob Swissadme 0.0
Exact Mass 624.205
Formal Charge 0.0
Monoisotopic Mass 624.205
Hydrogen Bond Acceptor Count 15.0
Molecular Weight 624.6
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.9515885818181857
Inchi InChI=1S/C29H36O15/c1-11-22(32)24(34)26(36)28(41-11)40-10-20-23(33)25(35)27(37)29(44-20)42-13-7-14(30)21-15(31)9-17(43-19(21)8-13)12-4-5-16(38-2)18(6-12)39-3/h4-8,11,17,20,22-30,32-37H,9-10H2,1-3H3/t11-,17-,20+,22-,23+,24+,25-,26+,27+,28+,29+/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=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

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