Mitchellene A
PubChem CID: 54671719
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| Compound Synonyms | Mitchellene A, CHEBI:69349, rel-(4aR,5R,7aS,8R,8aR,8bR,8cS)-5-hydroxy-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho[1,8-bc]furan-2-one, (1R,7R,8R,11S,12S,13R,14R)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo(9.2.1.04,13.07,12)tetradec-4-en-3-one, (1R,7R,8R,11S,12S,13R,14R)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one, rel-(4aR,5R,7aS,8R,8aR,8bR,8cS)-5-hydroxy-5,8-dimethyl-4,4a,5,6,7,7a,8,8a,8b,8c-decahydro-2H-acenaphtho(1,8-bc)furan-2-one, Q27137690 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,7R,8R,11S,12S,13R,14R)-8-hydroxy-8,14-dimethyl-2-oxatetracyclo[9.2.1.04,13.07,12]tetradec-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FPWZOYNGIYQUAS-AYTANIIVSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.122 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.404 |
| Compound Name | Mitchellene A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6269964000000003 |
| Inchi | InChI=1S/C15H20O3/c1-7-8-5-6-15(2,17)10-4-3-9-12(11(8)10)13(7)18-14(9)16/h3,7-8,10-13,17H,4-6H2,1-2H3/t7-,8-,10-,11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2CC[C@@]([C@H]3[C@@H]2[C@H]4[C@@H]1OC(=O)C4=CC3)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eremophila Mitchellii (Plant) Rel Props:Source_db:cmaup_ingredients