Microhelenin A
PubChem CID: 5462436
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| Compound Synonyms | Microhelenin A, C09508, CHEBI:6926, DTXSID30977059, Q27107362, (1S,3R,7R,9R,10S,11R)-9-Methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione, 8-methyl-3-methylidenehexahydro-4h-7,4a-(epoxymethano)azuleno[6,5-b]furan-2,5(3h,3ah)-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,3R,7R,9R,10S,11R)-9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UAYKGHBWLFRCCG-CBPBZNKLSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.275 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.935 |
| Compound Name | Microhelenin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1907909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-7-3-10-9(8(2)14(17)19-10)5-15-6-18-11(13(7)15)4-12(15)16/h7,9-11,13H,2-6H2,1H3/t7-,9-,10-,11-,13-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H](C[C@@]34[C@H]1[C@@H](CC3=O)OC4)C(=C)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helenium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Michelia Compressa (Plant) Rel Props:Source_db:cmaup_ingredients