Inflexarabdonin G
PubChem CID: 44421637
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| Compound Synonyms | inflexarabdonin G, ((1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL225488, 130756-07-9 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 815.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,4R,6S,8S,9R,10S,11S,13S)-6-acetyloxy-8-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BWMMHCUVAKMATG-LRTRCRMZSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.704 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.545 |
| Compound Name | Inflexarabdonin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 418.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 418.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.186886 |
| Inchi | InChI=1S/C24H34O6/c1-12-15-9-16(29-13(2)25)20-23(6)17(7-8-24(20,11-15)21(12)28)22(4,5)19(10-18(23)27)30-14(3)26/h15-20,27H,1,7-11H2,2-6H3/t15-,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](CC3)C([C@H](C[C@@H]4O)OC(=O)C)(C)C)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