Clematichinenoside C
PubChem CID: 49799271
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Clematichinenoside C, 177912-24-2, CHEMBL1171452, HY-N5071, BDBM50322745, AKOS040760337, FS-7184, DA-72268, CS-0032280, C17806 |
|---|---|
| Topological Polar Surface Area | 531.0 |
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 104.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2950.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 41.0 |
| Uniprot Id | P23219, P35354 |
| 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] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.9 |
| Molecular Formula | C70H114O34 |
| Prediction Swissadme | 0.0 |
| Inchi Key | COIHWEMJSUDENE-AQQAMTNWSA-N |
| Fcsp3 | 0.9571428571428572 |
| Logs | -2.699 |
| Rotatable Bond Count | 18.0 |
| Logd | 1.294 |
| Compound Name | Clematichinenoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1498.72 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1498.72 |
| Hydrogen Bond Acceptor Count | 34.0 |
| Molecular Weight | 1499.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 41.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.524317600000005 |
| Inchi | InChI=1S/C70H114O34/c1-26-38(74)44(80)49(85)59(94-26)101-54-32(22-72)97-57(52(88)47(54)83)92-24-33-42(78)46(82)51(87)61(99-33)104-64(90)70-18-16-65(3,4)20-29(70)28-10-11-36-67(7)14-13-37(66(5,6)35(67)12-15-69(36,9)68(28,8)17-19-70)100-63-56(40(76)30(73)23-91-63)103-62-53(89)55(39(75)27(2)95-62)102-58-48(84)43(79)34(25-93-58)98-60-50(86)45(81)41(77)31(21-71)96-60/h10,26-27,29-63,71-89H,11-25H2,1-9H3/t26-,27-,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+,54+,55+,56+,57+,58-,59-,60-,61-,62-,63-,67-,68+,69+,70-/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@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(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[C@H]1[C@@H]([C@@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all