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Phaseoloidin

PubChem CID: 14104237

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Compound Synonyms PHASEOLOIDIN, 118555-82-1, 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid, (5-HYDROXY-2-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}PHENYL)ACETIC ACID, 2-(5-hydroxy-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)acetic acid, CHEMBL2235399, DTXSID701347824, HY-N7400, s3240, AKOS040758809, AC-31927, DA-66653, MS-24951, CS-0119432, E80645, [2-(beta-D-Glucopyranosyloxy)-5-hydroxyphenyl]acetic acid, 2-(5-Hydroxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acetic acid
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 157.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule True
Scaffold Graph Level C1CCC(CC2CCCCC2)CC1
Np Classifier Class Simple phenolic acids
Deep Smiles OC[C@H]O[C@@H]Occcccc6CC=O)O)))))O))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 23.0
Classyfire Class Organooxygen compounds
Scaffold Graph Node Level C1CCC(OC2CCCCO2)CC1
Classyfire Subclass Carbohydrates and carbohydrate conjugates
Isotope Atom Count 0.0
Molecular Complexity 404.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetic acid
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Organic oxygen compounds
Xlogp -1.2
Gsk 4 400 Rule True
Molecular Formula C14H18O9
Scaffold Graph Node Bond Level c1ccc(OC2CCCCO2)cc1
Prediction Swissadme 0.0
Inchi Key MVFYXXNAFZRZAM-RGCYKPLRSA-N
Silicos It Class Soluble
Fcsp3 0.5
Logs -0.649
Rotatable Bond Count 5.0
Logd -1.018
Synonyms phaseoloidin, phaseoloidin(homogentisic acid 2-o-β-d-glucopyranoside,c14h18o9)
Esol Class Very soluble
Functional Groups CC(=O)O, CO, cO, cO[C@@H](C)OC
Compound Name Phaseoloidin
Prediction Hob Swissadme 0.0
Exact Mass 330.095
Formal Charge 0.0
Monoisotopic Mass 330.095
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 330.29
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -0.9696856782608693
Inchi InChI=1S/C14H18O9/c15-5-9-11(19)12(20)13(21)14(23-9)22-8-2-1-7(16)3-6(8)4-10(17)18/h1-3,9,11-16,19-21H,4-5H2,(H,17,18)/t9-,11-,12+,13-,14-/m1/s1
Smiles C1=CC(=C(C=C1O)CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Phenolic acids (C6-C1)