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Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester

PubChem CID: 14466231

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Compound Synonyms Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester, 124727-10-2, (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid, CHEMBL490450, QUINOVIC ACID 3-O-(6-DEOXY-B-D-GLUCOPYRANOSIDE) 28-O-B-D-GLUCOPYRANOSYL ESTER, AKOS032961632, OQ44013, FS-10263, 3-O-, cent-D-quinovopyranosylquinovic acid 28-O-, A-D-glucopyranosyl ester, Quinovic acid 3-O-(6-deoxy--D-glucopyranoside) 28-O--D-glucopyranosyl ester
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 56.0
Isotope Atom Count 0.0
Molecular Complexity 1550.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 20.0
Iupac Name (1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-4a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-6a-carboxylic acid
Prediction Hob 0.0
Xlogp 3.0
Molecular Formula C42H66O14
Prediction Swissadme 0.0
Inchi Key AQLCKWUMMOZIEY-KZNIDIGNSA-N
Fcsp3 0.9047619047619048
Logs -3.548
Rotatable Bond Count 7.0
Logd 3.486
Compound Name Quinovic acid 3-O-(6-deoxy-beta-D-glucopyranoside) 28-O-beta-D-glucopyranosyl ester
Prediction Hob Swissadme 0.0
Exact Mass 794.445
Formal Charge 0.0
Monoisotopic Mass 794.445
Hydrogen Bond Acceptor Count 14.0
Molecular Weight 795.0
Covalent Unit Count 1.0
Total Atom Stereocenter Count 20.0
Total Bond Stereocenter Count 0.0
Esol -6.184251200000006
Inchi InChI=1S/C42H66O14/c1-19-10-15-41(37(52)56-35-33(49)31(47)29(45)23(18-43)54-35)16-17-42(36(50)51)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-34-32(48)30(46)28(44)21(3)53-34/h8,19-21,23-35,43-49H,9-18H2,1-7H3,(H,50,51)/t19-,20+,21-,23-,24+,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,39+,40-,41+,42-/m1/s1
Smiles C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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