Pubescenone
PubChem CID: 102074593
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| Compound Synonyms | Pubescenone, CHEBI:217789, (1R,3R,4S,8R,10R,13S)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-9-one |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 457.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,4S,8R,10R,13S)-13-methoxy-3,6,6-trimethyl-12-oxatetracyclo[8.3.0.01,3.04,8]tridecan-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WDZQKXZDBJTSQX-ZBLWOSAESA-N |
| Fcsp3 | 0.9375 |
| Logs | -3.274 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.013 |
| Compound Name | Pubescenone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.931363 |
| Inchi | InChI=1S/C16H24O3/c1-14(2)5-9-10(6-14)15(3)8-16(15)11(12(9)17)7-19-13(16)18-4/h9-11,13H,5-8H2,1-4H3/t9-,10+,11-,13+,15-,16+/m1/s1 |
| Smiles | C[C@]12C[C@@]13[C@H](CO[C@@H]3OC)C(=O)[C@H]4[C@@H]2CC(C4)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Dibotrys (Plant) Rel Props:Source_db:cmaup_ingredients