Melissoidesin S
PubChem CID: 20056146
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| Compound Synonyms | MELISSOIDESIN S, CHEMBL463160, 763095-88-1 |
|---|---|
| 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,9S,10S,11S,13S)-3-acetyloxy-8,11-dihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C24H34O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YVUFIOMPRJXFAY-KYFVBDFRSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.677 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.429 |
| Compound Name | Melissoidesin S |
| Prediction Hob Swissadme | 0.0 |
| 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/c1-11-14-7-15(27)19-23(6)17(28)8-18(31-13(3)26)22(4,5)20(23)16(30-12(2)25)10-24(19,9-14)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]([C@]2([C@@H]3[C@H](C[C@@H]4C[C@@]3(C[C@@H]([C@@H]2C1(C)C)OC(=O)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 Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients