2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate
PubChem CID: 70697821
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| Compound Synonyms | 2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate, CHEBI:65836, Q27134330, (3aR,4S,6E,8S,11S,11aS)-8-methoxy-6,10-dimethyl-3-methylidene-2-oxo-2,3,3a,4,5,8,11,11a-octahydro-8,11-epoxycyclodeca[b]furan-4-yl (2E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,2S,6R,7S,9E,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Is Pains | False |
| Molecular Formula | C21H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFBZZDSPQOILGX-FIPHPDLKSA-N |
| Fcsp3 | 0.5238095238095238 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 2beta-methoxy-2-deethoxy-8-O-deacylphantomolin-8-O-tiglinate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 374.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.3905846000000013 |
| Inchi | InChI=1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,9-10,15-18H,5,8H2,1-4,6H3/b11-9+,12-7+/t15-,16+,17-,18-,21-/m0/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C/C(=C/[C@]2(C=C([C@H](O2)[C@@H]3[C@@H]1C(=C)C(=O)O3)C)OC)/C |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Mollis (Plant) Rel Props:Source_db:cmaup_ingredients