Melissoidesin F
PubChem CID: 44584349
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| Compound Synonyms | Melissoidesin F, (+)-Melissoidesin F, 256448-81-4, Kaur-16-ene-3,6,11,15-tetrol, 3,6-diacetate, (3beta,6alpha,11beta,15beta)-, ((1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo(11.2.1.01,10.04,9)hexadecanyl) acetate, [(1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate, CHEMBL457827 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3S,4S,6S,9S,10S,11S,13S,15R)-3-acetyloxy-11,15-dihydroxy-5,5,9-trimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C24H36O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ASAPVQRSVCXVGY-SYWCRNCLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Melissoidesin F |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 420.251 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 420.251 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.783585200000001 |
| Inchi | InChI=1S/C24H36O6/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/h15-21,27-28H,1,7-11H2,2-6H3/t15-,16+,17+,18+,19+,20-,21-,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@@H](C4=C)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Melissoides (Plant) Rel Props:Source_db:cmaup_ingredients