Pyrethrin
PubChem CID: 6433155
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pyrethrin, SCHEMBL119631, 121-29-9, Pyrethrin II (6CI), (+)-Pyrethronyl (+)-pyrethrate, Biospray S, Pyrethrin 2, Pyrethrum mist, [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate, Methyl (2E)-3-(3-{[4-((2E)penta-2,4-dienyl)(1S)-5-methyl-3-oxocyclopent-4-enyl]oxycarbonyl}(1R,3R)-2,2-dimethylcyclopropyl)-2-methylprop-2-enoate |
|---|---|
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C22H28O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJFUPGQZSXIULQ-QYVAASDLSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.586 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.999 |
| Compound Name | Pyrethrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.264258200000001 |
| Inchi | InChI=1S/C22H28O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+/t16-,18+,19+/m1/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients