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Pulchinenoside C

PubChem CID: 11636713

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Compound Synonyms Pulchinenoside C, Anemoside B4, 135247-95-9, 129741-57-7, Pulchinenoside B4, Lup-20(29)-en-28-oic acid, 3-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-alpha-L-arabinopyranosyl]oxy]-23-hydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->6)-beta-D-glucopyranosyl ester, (3beta,4alpha)-, Anemoside B, CHEMBL450226, HY-N0205, AKOS037514547, CS-5693, MS-32062
Prediction Swissadme 0.0
Topological Polar Surface Area 413.0
Hydrogen Bond Donor Count 15.0
Inchi Key OUHBKBTZUPLIIA-OTEDBJMHSA-N
Fcsp3 0.9491525423728814
Rotatable Bond Count 15.0
Heavy Atom Count 85.0
Compound Name Pulchinenoside C
Prediction Hob Swissadme 0.0
Exact Mass 1220.62
Formal Charge 0.0
Monoisotopic Mass 1220.62
Isotope Atom Count 0.0
Molecular Complexity 2340.0
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1221.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 35.0
Iupac Name [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (1R,3aS,5aR,5bR,7aR,8R,9S,11aR,11bR,13aR,13bR)-9-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-(hydroxymethyl)-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -5.647724200000007
Inchi InChI=1S/C59H96O26/c1-23(2)26-11-16-59(54(75)85-52-45(73)41(69)38(66)30(81-52)21-77-49-46(74)42(70)47(29(19-60)80-49)83-50-43(71)39(67)35(63)24(3)78-50)18-17-57(7)27(34(26)59)9-10-32-55(5)14-13-33(56(6,22-61)31(55)12-15-58(32,57)8)82-53-48(37(65)28(62)20-76-53)84-51-44(72)40(68)36(64)25(4)79-51/h24-53,60-74H,1,9-22H2,2-8H3/t24-,25-,26-,27+,28-,29+,30+,31+,32+,33-,34+,35-,36-,37-,38+,39+,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,50-,51-,52-,53-,55-,56-,57+,58+,59-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@]45CC[C@H]([C@@H]4[C@H]6CC[C@@H]7[C@]8(CC[C@@H]([C@@]([C@@H]8CC[C@]7([C@@]6(CC5)C)C)(C)CO)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)C(=C)C)O)O)O)CO)O)O)O
Xlogp -1.2
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H96O26

  • 1. Outgoing r'ship FOUND_IN to/from Aconitum Orientale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Ceanothus Integerrimus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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