(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
PubChem CID: 44567010
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| Compound Synonyms | CHEMBL516881 |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 923.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C29H44O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QEONKKKLMZXQFK-UNQBFKOESA-N |
| Fcsp3 | 0.8275862068965517 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-1,2,6a,6b,12a-pentamethyl-9-methylidene-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.324 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 456.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 456.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.610435400000001 |
| Inchi | InChI=1S/C29H44O4/c1-17-9-14-29(24(31)32)16-15-26(4)20(23(29)28(17,6)33)7-8-22-25(3)12-11-21(30)18(2)19(25)10-13-27(22,26)5/h7,17,19,21-23,30,33H,2,8-16H2,1,3-6H3,(H,31,32)/t17-,19+,21+,22-,23-,25+,26-,27-,28-,29+/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(CC[C@@H](C5=C)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients