Lungshengenin A
PubChem CID: 44566343
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| Compound Synonyms | Lungshengenin A, ((1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL524144, 118045-37-7 |
|---|---|
| Topological Polar Surface Area | 130.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 879.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,3S,4R,6R,7S,8R,9R,10S,11S,13S)-6-acetyloxy-3,8,11-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRDIRFUOXYDIBN-DZSYXTQLSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -2.921 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.412 |
| Compound Name | Lungshengenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.037073600000001 |
| Inchi | InChI=1S/C24H34O8/c1-10-13-7-14(27)18-23(6)17(15(28)9-24(18,8-13)19(10)29)22(4,5)21(32-12(3)26)16(20(23)30)31-11(2)25/h13-18,20-21,27-28,30H,1,7-9H2,2-6H3/t13-,14+,15+,16+,17-,18+,20+,21+,23-,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@@H]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C([C@H]1OC(=O)C)(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 Iphigenia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Isodon Lungshengensis (Plant) Rel Props:Source_db:cmaup_ingredients