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Isovanillyl Catapol

PubChem CID: 12002014

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Compound Synonyms Isovanillyl Catapol, ((1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,5a,6,6a-tetrahydro-1bH-oxireno(5,6)cyclopenta(1,3-c)pyran-6-yl) 3-hydroxy-4-methoxybenzoate, ((1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 3-hydroxy-4-methoxybenzoate, [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] 3-hydroxy-4-methoxybenzoate, [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-hydroxy-4-methoxybenzoate, CHEMBL2059077
Topological Polar Surface Area 197.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 36.0
Isotope Atom Count 0.0
Molecular Complexity 839.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 11.0
Uniprot Id O75874
Iupac Name [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 3-hydroxy-4-methoxybenzoate
Prediction Hob 0.0
Xlogp -1.4
Molecular Formula C23H28O13
Prediction Swissadme 0.0
Inchi Key DSVKJARKMOAAKJ-NUGKWEEESA-N
Fcsp3 0.6086956521739131
Logs -2.956
Rotatable Bond Count 8.0
Logd 0.052
Compound Name Isovanillyl Catapol
Prediction Hob Swissadme 0.0
Exact Mass 512.153
Formal Charge 0.0
Monoisotopic Mass 512.153
Hydrogen Bond Acceptor Count 13.0
Molecular Weight 512.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 11.0
Total Bond Stereocenter Count 0.0
Esol -1.7495101333333352
Inchi InChI=1S/C23H28O13/c1-31-12-3-2-9(6-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10-,13-,14-,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1
Smiles COC1=C(C=C(C=C1)C(=O)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0