Clethroidoside C
PubChem CID: 56597930
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| Compound Synonyms | Clethroidoside C, CHEBI:69603, CHEMBL1927848, DTXSID301099902, Q27137946, (3beta)-16-oxo-13,28-epoxyoleanan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)-[beta-D-glucopyranosyl-(1->2)]-alpha-L-arabinopyranoside, 1335200-66-2, 3-O-beta-D-glucopyranosyl-(1->2)-[alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl-13beta,28-epoxy-3beta-hydroxyolean-16-one, Oleanan-16-one, 3-[(O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a4)-O-[I(2)-D-glucopyranosyl-(1a2)]-I+/--L-arabinopyranosyl)oxy]-13,28-epoxy-, (3I(2))- |
|---|---|
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 74.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (1S,4S,5R,8R,10S,13R,14R,17S,18R)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C53H86O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAYPHAZZCBWZNW-TZXNXWDXSA-N |
| Fcsp3 | 0.981132075471698 |
| Logs | -3.788 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.474 |
| Compound Name | Clethroidoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1058.57 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1058.57 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1059.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.119049999999993 |
| Inchi | InChI=1S/C53H86O21/c1-23-32(57)36(61)39(64)43(68-23)74-42-38(63)34(59)25(20-55)70-46(42)71-26-21-66-45(41(35(26)60)73-44-40(65)37(62)33(58)24(19-54)69-44)72-31-11-12-49(6)27(48(31,4)5)9-13-50(7)28(49)10-14-53-29-17-47(2,3)15-16-52(29,22-67-53)30(56)18-51(50,53)8/h23-29,31-46,54-55,57-65H,9-22H2,1-8H3/t23-,24+,25+,26-,27-,28+,29+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,49-,50+,51-,52+,53-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C)C)CO)O)O)O)O)O |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients