Ilekudinoside C
PubChem CID: 21635823
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| Compound Synonyms | Ilekudinoside C, ((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-((2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate, CHEMBL501236, SCHEMBL15377578, 243635-62-3 |
|---|---|
| Topological Polar Surface Area | 236.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Uniprot Id | P35610 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C41H66O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JEUZHXDEBVXESF-SMFLOBOHSA-N |
| Fcsp3 | 0.926829268292683 |
| Logs | -3.606 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.401 |
| Compound Name | Ilekudinoside C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 782.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 782.445 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 783.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.378983000000004 |
| Inchi | InChI=1S/C41H66O14/c1-19-9-12-41(36(51)55-35-32(50)30(48)29(47)24(16-42)53-35)14-13-39(5)21(27(41)20(19)2)7-8-26-37(3)15-22(44)33(54-34-31(49)28(46)23(45)17-52-34)38(4,18-43)25(37)10-11-40(26,39)6/h7,19-20,22-35,42-50H,8-18H2,1-6H3/t19-,20+,22-,23+,24-,25-,26-,27+,28+,29-,30+,31-,32-,33+,34+,35+,37+,38+,39-,40-,41+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Kaushue (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all