Pyrethrosin
PubChem CID: 5281496
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| Compound Synonyms | Pyrethrosin, 28272-18-6, CHEBI:8661, Z13OX0769A, [(1S,3R,5R,8E,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate, CHEMBL517337, NSC22070, UNII-Z13OX0769A, NSC-22070, OXIRENO(8,9)CYCLODECA(1,2-B)FURAN-8(2H)-ONE, 6-(ACETYLOXY)-1A,3,6,6A,7,9A,10,10A-OCTAHYDRO-4,10A-DIMETHYL-7-METHYLENE-, (1AR,4E,6R,6AR,9AS,10AR)-, Oxireno[8,9]cyclodeca[1,2-b]furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene-, (1aR,4E,6R,6aR,9aS,10aR)-, NSC 22070, C09536, AI3-31868, PYRETHROSIN [MI], SCHEMBL5188143, DTXSID701018639, Q27108132, Germacra-4,11(13)-dien-12-oic acid, 1-beta,10-epoxy-6-alpha,8-alpha-dihydroxy-, 12,8-lactone, acetate, (E)-, Germacra-4,11(13)-dien-12-oic acid, 1.beta.,10-epoxy-6.alpha.,8.alpha.-dihydroxy-, 12,8-lactone, acetate, (E)-, Germacra-4,11(13)-dien-12-oic acid, 1alpha,10alpha-epoxy-6,8beta-dihydroxy-, 12,8-lactone, acetate, Oxireno(8,9)cyclodeca(1,2-b)furan-8(2H)-one, 6-(acetyloxy)-1a,3,6,6a,7,9a,10,10a-octahydro-4,10a-dimethyl-7-methylene-, (1aR-(1aR*,4E,6R*,6aR*,9aS*,10aR*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@@H]/C=CC)/CC[C@@H][C@]C[C@H][C@H]%10C=C)C=O)O5))))))C)O3 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2CC3OC3CCCCCC21 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,3R,5R,8E,10R,11R)-3,8-dimethyl-12-methylidene-13-oxo-4,14-dioxatricyclo[9.3.0.03,5]tetradec-8-en-10-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3OC3CCC=CCC12 |
| Inchi Key | JJMLQAVFDJXJAL-AWZCNKNJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | pyrethrosin |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C1CCOC1=O, CC(=O)OC, C[C@H]1O[C@@]1(C)C |
| Compound Name | Pyrethrosin |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O5/c1-9-5-6-14-17(4,22-14)8-13-15(10(2)16(19)21-13)12(7-9)20-11(3)18/h7,12-15H,2,5-6,8H2,1,3-4H3/b9-7+/t12-,13+,14-,15+,17-/m1/s1 |
| Smiles | C/C/1=C\[C@H]([C@H]2[C@H](C[C@@]3([C@H](O3)CC1)C)OC(=O)C2=C)OC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/5045949