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Woorenoside Iii

PubChem CID: 10462037

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Compound Synonyms Woorenoside III, ((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-((E)-3-((2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-enoxy)oxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoate, ((2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-(((2E)-3-((2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl)prop-2-en-1-yl)oxy)oxan-2-yl)methyl 4-hydroxy-2-methylidenebutanoic acid, [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate, [(2S,3S,4R,5S,6S)-3,4,5-Trihydroxy-6-{[(2E)-3-[(2S,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-yl]oxy}oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoic acid, CHEMBL447277, 166990-16-5
Topological Polar Surface Area 192.0
Hydrogen Bond Donor Count 5.0
Heavy Atom Count 47.0
Isotope Atom Count 0.0
Molecular Complexity 1010.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 7.0
Iupac Name [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-3-[(2R,3S)-3-(hydroxymethyl)-7-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]oxan-2-yl]methyl 4-hydroxy-2-methylidenebutanoate
Prediction Hob 0.0
Xlogp 0.8
Molecular Formula C33H42O14
Prediction Swissadme 0.0
Inchi Key NODYDDIWONUPOD-CTOQLXJKSA-N
Fcsp3 0.4848484848484848
Logs -3.958
Rotatable Bond Count 16.0
Logd 1.411
Compound Name Woorenoside Iii
Prediction Hob Swissadme 0.0
Exact Mass 662.257
Formal Charge 0.0
Monoisotopic Mass 662.257
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 662.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 7.0
Total Bond Stereocenter Count 1.0
Esol -3.591883170212769
Inchi InChI=1S/C33H42O14/c1-17(8-9-34)32(39)45-16-25-26(36)27(37)28(38)33(46-25)44-10-6-7-18-11-20-21(15-35)29(47-30(20)22(12-18)40-2)19-13-23(41-3)31(43-5)24(14-19)42-4/h6-7,11-14,21,25-29,33-38H,1,8-10,15-16H2,2-5H3/b7-6+/t21-,25-,26-,27+,28-,29+,33-/m1/s1
Smiles COC1=CC(=CC2=C1O[C@H]([C@@H]2CO)C3=CC(=C(C(=C3)OC)OC)OC)/C=C/CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)C(=C)CCO)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 1.0