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3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid

PubChem CID: 54581282

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Compound Synonyms CHEBI:67805, CHEMBL1765591, Q27136283, 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid
Topological Polar Surface Area 354.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 74.0
Isotope Atom Count 0.0
Molecular Complexity 2040.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 27.0
Uniprot Id n.a.
Iupac Name (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Prediction Hob 0.0
Xlogp 0.1
Molecular Formula C52H84O22
Prediction Swissadme 0.0
Inchi Key AZFFBGWLLZUTDW-SITIIBQWSA-N
Fcsp3 0.9423076923076924
Logs -3.796
Rotatable Bond Count 11.0
Logd 2.624
Compound Name 3-O-[beta-D-xylopyranosyl(1->2)-alpha-L-arabinopyranosyl(1->6)-[beta-D-glucopyranosyl(1->2)]-beta-D-glucopyranoside echinocystic acid
Prediction Hob Swissadme 0.0
Exact Mass 1060.55
Formal Charge 0.0
Monoisotopic Mass 1060.55
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1061.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -5.743976399999995
Inchi InChI=1S/C52H84O22/c1-47(2)14-15-52(46(65)66)23(16-47)22-8-9-29-49(5)12-11-31(48(3,4)28(49)10-13-50(29,6)51(22,7)17-30(52)56)72-45-41(74-43-39(64)36(61)34(59)26(18-53)70-43)37(62)35(60)27(71-45)21-69-44-40(33(58)25(55)20-68-44)73-42-38(63)32(57)24(54)19-67-42/h8,23-45,53-64H,9-21H2,1-7H3,(H,65,66)/t23-,24+,25-,26+,27+,28-,29+,30+,31-,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,49-,50+,51+,52+/m0/s1
Smiles C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Albizia Inundata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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