(4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid
PubChem CID: 12314810
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 852.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C29H46O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKKCWALCJXDUKO-UWIFJTNZSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -4.593 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.658 |
| Compound Name | (4aS,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14b-tetradecahydro-1H-picene-4a-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 442.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.708140800000002 |
| Inchi | InChI=1S/C29H46O3/c1-25(2)15-16-29(24(31)32)14-9-19-18(20(29)17-25)7-8-22-27(19,5)12-10-21-26(3,4)23(30)11-13-28(21,22)6/h20-23,30H,7-17H2,1-6H3,(H,31,32)/t20-,21-,22-,23-,27-,28-,29+/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CCC4=C3CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Tomentella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisopappus Pinnatifidus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Caralluma Stalagmifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Drymaria Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euthamia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ficus Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Prosopis Spicigera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rubus Xanthocarpus (Plant) Rel Props:Source_db:cmaup_ingredients