Inflexanin B
PubChem CID: 44421638
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| Compound Synonyms | inflexanin B, ((1S,3S,4R,6S,8S,9R,10S,11S,13S)-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, (1S,3S,4R,6S,8R,9R,10S,11R,13S)-3,8,11-Trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo(11.2.1.0,.0,)hexadecan-6-yl acetic acid, (1S,3S,4R,6S,8R,9R,10S,11R,13S)-3,8,11-Trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxotetracyclo[11.2.1.0,.0,]hexadecan-6-yl acetic acid, [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL427086, 111536-16-4 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,4R,6S,8S,9R,10S,11S,13S)-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFIXBFRNWSCZIU-DRZGNELRSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.173 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.027 |
| Compound Name | Inflexanin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0612504 |
| Inchi | InChI=1S/C22H32O6/c1-10-12-6-13(24)18-21(5)15(26)7-16(28-11(2)23)20(3,4)17(21)14(25)9-22(18,8-12)19(10)27/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15+,16+,17-,18+,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([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)O |
| 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