Melissoidesin M
PubChem CID: 20056141
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| Compound Synonyms | MELISSOIDESIN M, ((1S,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL457169, 763095-83-6 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,4S,6S,9S,10S,11S,13S,15R)-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Is Pains | False |
| Molecular Formula | C22H34O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RFLGSMZAAFHRHD-KKBWYTFSSA-N |
| Fcsp3 | 0.8636363636363636 |
| Rotatable Bond Count | 2.0 |
| Compound Name | Melissoidesin M |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 378.241 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.241 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 378.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2958558000000004 |
| Inchi | InChI=1S/C22H34O5/c1-11-13-8-14(24)17-21(5)7-6-16(25)20(3,4)18(21)15(27-12(2)23)10-22(17,9-13)19(11)26/h13-19,24-26H,1,6-10H2,2-5H3/t13-,14+,15+,16+,17+,18-,19-,21+,22+/m1/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@]23C[C@@H](C[C@@H]([C@H]2[C@]4([C@H]1C([C@H](CC4)O)(C)C)C)O)C(=C)[C@H]3O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients