Inflexarabdonin E
PubChem CID: 53324930
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| Compound Synonyms | Inflexarabdonin E, ((1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL1668470, 124960-77-6 |
|---|---|
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 784.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,4R,6S,8S,9S,10S,11S,13S)-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-3,15-dioxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEYILEFRZKYEBR-KEWSERTLSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -2.501 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.346 |
| Compound Name | Inflexarabdonin E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8723512 |
| Inchi | InChI=1S/C22H30O6/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/h12-13,15-18,24,26H,1,6-9H2,2-5H3/t12-,13+,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(CC(=O)[C@@H]2C1(C)C)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