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Loroglossin

PubChem CID: 185907

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Compound Synonyms Loroglossin, 58139-22-3, Loroglossine, bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate, beta-D-Glucopyranoside, ((2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)-1,4-dioxo-1,4-butanediyl)bis(oxymethylene-4,1-phenylene) bis-, 1,4-Bis((4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)phenyl)methyl) (2R,3S)-2-((2S)-butan-2-yl)-2,3-dihydroxybutanedioic acid, 1,4-Bis[(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] (2R,3S)-2-[(2S)-butan-2-yl]-2,3-dihydroxybutanedioic acid, bis((4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)methyl) (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate, MEGxp0_001354, CHEMBL4873128, ACon1_001456, DTXSID40973709, AKOS040762971, NCGC00180487-01, DA-55006, HY-125100, CS-0089318, BRD-K30768645-001-01-0, Bis{[4-(hexopyranosyloxy)phenyl]methyl} 2,3-dihydroxy-2-(2-methylpropyl)butanedioate, bis(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)benzyl) (2R,3S)-2,3-dihydroxy-2-isobutylsuccinate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 292.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1
Deep Smiles OC[C@H]O[C@@H]Occcccc6))COC=O)[C@H][C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))O))O))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 52.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 1110.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 12.0
Iupac Name bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.1
Gsk 4 400 Rule False
Molecular Formula C34H46O18
Scaffold Graph Node Bond Level O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key QABASLXUKXNHMC-PIFIRMJRSA-N
Silicos It Class Soluble
Fcsp3 0.5882352941176471
Logs -2.519
Rotatable Bond Count 17.0
Logd 0.239
Synonyms loroglossin
Esol Class Soluble
Functional Groups CO, COC(C)=O, cO[C@@H](C)OC
Compound Name Loroglossin
Prediction Hob Swissadme 0.0
Exact Mass 742.268
Formal Charge 0.0
Monoisotopic Mass 742.268
Hydrogen Bond Acceptor Count 18.0
Molecular Weight 742.7
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 12.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.8321580307692336
Inchi InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1
Smiles CC(C)C[C@@]([C@@H](C(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0
Egan Rule False

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