Celasdin B
PubChem CID: 10575883
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Celasdin B, CHEBI:65605, (4R,4aS,6aS,6bR,8R,8aS,12aS,12bS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6b,11,11,12b,14a-heptamethylicosahydropicen-3(2H)-one, (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one, Q27134071 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-8a-(hydroxymethyl)-4,4a,6a,6b,11,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C30H50O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZGPGTQGECMDFNI-OJEITCFUSA-N |
| Fcsp3 | 0.9666666666666668 |
| Logs | -4.731 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.071 |
| Compound Name | Celasdin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.376 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.376 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 458.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.406107400000001 |
| Inchi | InChI=1S/C30H50O3/c1-19-20(32)8-9-21-26(19,4)11-10-22-27(21,5)13-14-28(6)23-16-25(2,3)12-15-30(23,18-31)24(33)17-29(22,28)7/h19,21-24,31,33H,8-18H2,1-7H3/t19-,21+,22-,23-,24+,26+,27-,28-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abies Koreana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients