Inflexin
PubChem CID: 10502865
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| Compound Synonyms | Inflexin, CHEBI:66075, ent-1alpha-hydroxy-3beta,6a-diacetoxykaur-16-en-11,15-dione, (1alpha,3beta,5beta,8alpha,9beta,10alpha,11beta,13alpha)-1-hydroxy-6,15-dioxokaur-16-ene-3,11-diyl diacetate, [(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, ((1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, CHEMBL389954, DTXCID60282820, 3b,11b-Diacetoxy-1a-hydroxykaura-16-ene-6,15-dione, Q27134587 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 888.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4R,6S,8S,9S,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSJBRRZMOVGSIZ-XRBPMINJSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.199 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.602 |
| Compound Name | Inflexin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.366380600000001 |
| Inchi | InChI=1S/C24H32O7/c1-11-14-7-16(30-12(2)25)20-23(6)17(28)8-18(31-13(3)26)22(4,5)19(23)15(27)10-24(20,9-14)21(11)29/h14,16-20,28H,1,7-10H2,2-6H3/t14-,16+,17+,18+,19-,20+,23-,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4([C@H](C[C@@H](C([C@H]4C(=O)C3)(C)C)OC(=O)C)O)C)C(=O)C2=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 - 2. Outgoing r'ship
FOUND_INto/from Rabdosia Inflexa (Plant) Rel Props:Source_db:cmaup_ingredients