Pyrethrin II
PubChem CID: 5281555
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| Compound Synonyms | PYRETHRIN II, 121-29-9, Pyrethrin, Pyrethrine II, Pyretrin II, Pyrethrin II [BSI:ISO], Pyrethrine II [ISO-French], CHEBI:27474, Pyrethrin 2, HSDB 6303, (+)-Pyrethronyl (+)-pyrethrate, EINECS 204-462-6, ENT 7,543, [(1S)-2-methyl-4-oxo-3-[(2Z)-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, PYRETHRIN II [MI], PYRETHRIN II [ISO], PYRETHRIN II [HSDB], PYRETHRIN II [WHO-DD], 5N9245585U, DTXSID2042353, (1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate, Pyrethrolone, chrysanthemum dicarboxlic acid methyl ester ester, Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester, Pyrethrolone ester of chrsanthemumdicarboxylic acid monomethyl ester, 2-Methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl cyclopropane carboxylate, 3-(3-Methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, Cyclopropaneacrylic acid, 3-carboxy-alpha,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one, Pyrethrine II (ISO-French), (Z)-(S)-2-METHYL-4-OXO-3-(PENTA-2,4-DIENYL)CYCLOPENT-2-ENYL PYRETHRATE, (1S)-2-METHYL-4-OXO-3-(2Z)-2,4-PENTADIENYL-2-CYCLOPENTEN-1-YL (1R,3R)-3-((1E)-3-METHOXY-2-METHYL-3-OXO-1-PROPENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE, (Z)-(S)-2-METHYL-4-OXO-3-(PENTA-2,4-DIENYL)CYCLOPENT-2-ENYL (E)-(1R,3R)-3-(2-METHOXYCARBONYLPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE, 2-Methyl-4-oxo-3-(penta-2,4-dienyl)cyclopent-2-enyl (1R-(1alphaS*(Z)))(3beta)-3-(3-methoxy-2-methyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropanecarboxylate, Cyclopropanecarboxylic acid, 3-((1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl)-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester, (1R,3R)-, Cyclopropanecarboxylic acid, 3-((1E)-3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadienyl-2-cyclopenten-1-yl ester, (1R,3R)-, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1theta-(1alpha(S(Z)),3beta(E)))-, Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadienyl-2-cyclopenten-1-yl ester, (1R,3R)-, Pyrethrin 2 (~30%, Technical Grade, Contains Pyrethin 1), UNII-5N9245585U, ((1S)-2-methyl-4-oxo-3-((2Z)-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, (1S)-2-methyl-4-oxo-3-((2E)-penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropane-1-carboxylate, (1S)-2-methyl-4-oxo-3-((2Z)-penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R,3R)-3-((1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl)-2,2-dimethylcyclopropanecarboxylate, (1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropane-1-carboxylate, C22H28O5, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta(E)))-, Cyclopropanecarboxylic acid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester, (1R,3R)-, Pesticide Code: 069006, SCHEMBL119632, CHEMBL2270705, DTXCID0022353, VJFUPGQZSXIULQ-XIGJTORUSA-N, Cyclopropanecarboxylicacid, 3-[(1E)-3-methoxy-2-methyl-3-oxo-1-propen-1-yl]-2,2-dimethyl-,(1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadien-1-yl-2-cyclopenten-1-yl ester,(1R,3R)-, MSK20458, AKOS040736156, LMPR0102060022, [(1S)-2-methyl-4-oxo-3-[(2Z)-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, 1ST20458, Pyrethrin 2 100 microg/ml in Cyclohexane, HY-108170, CS-0027472, C09894, PYRETHROLONE CHRYSANTHEMUM DICARBOXYLIC ACID METHYL ESTER, Chrysanthemumdicarboxylic acid monomethyl ester pyrethrolone ester., PYRETHROLONE ESTER OF CHRYSANTHEMUMDICARBOXYLIC ACID MONOMETHYL ESTER, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (R-(1alpha(S*(Z)),3beta(E)))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CC(C)C2CC2)C1 |
| Np Classifier Class | Irregular monoterpenoids |
| Deep Smiles | C=C/C=CCC=CC)[C@H]CC5=O)))OC=O)[C@@H][C@H]C3C)C))/C=C/C=O)OC)))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCC(OC(O)C2CC2)C1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 751.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(2Z)-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 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H28O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC(=O)C2CC2)C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJFUPGQZSXIULQ-XIGJTORUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 9.0 |
| Synonyms | pyrethrin ii |
| Esol Class | Soluble |
| Functional Groups | C=C/C=CC, CC1=C(C)C(=O)CC1, COC(=O)/C(C)=C/C, COC(C)=O |
| Compound Name | Pyrethrin II |
| 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 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| 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 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Steirodiscus Tagetes (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:ISBN:9770972795006