Inflexinol
PubChem CID: 44421641
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| Compound Synonyms | inflexinol, ((1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-8-yl acetic acid, (1S,3S,4R,6S,8R,9R,10S,11R,13S)-6-(Acetyloxy)-3,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-8-yl acetic acid, [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL225258, 82843-85-4 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 847.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-3,8-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZMYDEPIDSFWDLQ-AZPRSEESSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.534 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.242 |
| Compound Name | Inflexinol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.555279800000001 |
| Inchi | InChI=1S/C24H34O7/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/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,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]4[C@H](C3)O)(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