Inflexanin A
PubChem CID: 13874229
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| Compound Synonyms | inflexanin A, ((1S,3S,4S,6S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4S,6S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL225489, 111536-15-3 |
|---|---|
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4S,6S,9R,10S,11S,13S)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFWHPJJUZOPPFV-FQQBCUCGSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.267 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.807 |
| Compound Name | Inflexanin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 376.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5794566000000008 |
| Inchi | InChI=1S/C22H32O5/c1-11-13-8-14(24)18-21(5)7-6-16(27-12(2)23)20(3,4)17(21)15(25)10-22(18,9-13)19(11)26/h13-18,24-25H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17-,18+,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)O)C(=O)C4=C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients