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Cussosaponin C

PubChem CID: 10975293

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Compound Synonyms Cussosaponin C, 366814-42-8, 7-Hydroxy-5-methoxy-4-methyl-6-[2-(tetrahydro-2-methyl-5-oxo-2-furanyl)ethyl]-1(3H)-isobenzofuranone, CHEMBL446867, AKOS037514604, FS-7116, DA-52171, HY-107310, CS-0027956, H27458
Prediction Swissadme 0.0
Topological Polar Surface Area 393.0
Hydrogen Bond Donor Count 14.0
Inchi Key RLVCFPDMEANTCJ-BGVVGBMBSA-N
Fcsp3 0.9491525423728814
Rotatable Bond Count 14.0
Heavy Atom Count 84.0
Compound Name Cussosaponin C
Prediction Hob Swissadme 0.0
Exact Mass 1204.62
Formal Charge 0.0
Monoisotopic Mass 1204.62
Isotope Atom Count 0.0
Molecular Complexity 2320.0
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1205.4
Database Name cmaup_ingredients;pubchem
Covalent Unit Count 1.0
Defined Atom Stereocenter Count 34.0
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,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-5a,5b,8,8,11a-pentamethyl-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 34.0
Total Bond Stereocenter Count 0.0
Prediction Hob 0.0
Esol -6.383130400000007
Inchi InChI=1S/C59H96O25/c1-23(2)26-12-17-59(54(74)84-52-45(72)41(68)38(65)30(80-52)22-76-49-46(73)42(69)47(29(20-60)79-49)82-50-43(70)39(66)35(62)24(3)77-50)19-18-57(8)27(34(26)59)10-11-32-56(7)15-14-33(55(5,6)31(56)13-16-58(32,57)9)81-53-48(37(64)28(61)21-75-53)83-51-44(71)40(67)36(63)25(4)78-51/h24-53,60-73H,1,10-22H2,2-9H3/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-,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)C)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 0.0
Defined Bond Stereocenter Count 0.0
Molecular Formula C59H96O25

  • 1. Outgoing r'ship FOUND_IN to/from Cussonia Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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