Melissoidesin O
PubChem CID: 20056142
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| Compound Synonyms | MELISSOIDESIN O, ((1S,3S,4S,6S,9S,10S,11S,13S)-3-acetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4S,6S,9S,10S,11S,13S)-3-acetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL463554, 763095-85-8 |
|---|---|
| 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 | [(1S,3S,4S,6S,9S,10S,11S,13S)-3-acetyloxy-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C24H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VCVJFVKHFRYGKY-DESSOUQBSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.366 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.853 |
| Compound Name | Melissoidesin O |
| 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 | -4.067186 |
| Inchi | InChI=1S/C24H34O6/c1-12-15-9-16(27)19-23(6)8-7-18(30-14(3)26)22(4,5)20(23)17(29-13(2)25)11-24(19,10-15)21(12)28/h15-20,27H,1,7-11H2,2-6H3/t15-,16+,17+,18+,19+,20-,23+,24+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[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 |
| 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