(2R,4aS,6aS,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid
PubChem CID: 5701992
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL5491469, SCHEMBL23054567, HMS502D20, SMP2_000120 |
|---|---|
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2R,4aS,6aS,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.0 |
| Molecular Formula | C28H36O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FXLVCCDIUNLGKU-BRUCSKOJSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -4.693 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.145 |
| Compound Name | (2R,4aS,6aS,6aS,14aS,14bR)-10-hydroxy-2,4a,6a,6a,14a-pentamethyl-11-oxo-1,3,4,5,6,13,14,14b-octahydropicene-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.267220800000001 |
| Inchi | InChI=1S/C28H36O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h6-7,14-15,22,29H,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1 |
| Smiles | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@]4(C(=CC=C5C4=CC(=O)C(=C5)O)[C@]3(CC2)C)C)C)(C)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Orbiculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crossopetalum Gaumeri (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tripterygium Hypoglaucum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Regelii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients