Pyrethrin I
PubChem CID: 5281045
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| Compound Synonyms | PYRETHRIN I, 121-21-1, Pyrethrine I, Piretrina 1, Caswell No. 715, Pyrethrin 1, Piretrina 1 [Portuguese], Pyrethrin I [BSI:ISO], Chrysanthemum monocarboxylic acid pyrethrolone ester, UNII-T018I9EQOL, RCRA waste number P008, Pyrethrine I [ISO-French], T018I9EQOL, Bubil (TN), HSDB 6302, EINECS 204-455-8, PYRETHRIN I [MI], [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, PYRETHRIN I [ISO], EPA Pesticide Chemical Code 069001, PYRETHRIN I [HSDB], BRN 2004306, PYRETHRIN I [WHO-DD], (+)-Pyrethronyl (+)-trans-chrysanthemate, DTXSID4034499, CHEBI:27815, 3-09-00-00215 (Beilstein Handbook Reference), Pyrethrolone, chrysanthemum monocarboxylic acid ester, Piretrina 1 (Portuguese), Pyrethrine I (ISO-French), (1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, 2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cycloenten-1-yl ester, 2-Methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropane carboxylate, Cyclopropaneacrylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2Z)-2,4-pentadienyl-2-cyclopenten-1-yl ester, (1R,3R)-, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta))-, Pyrethrin I (PI), (1S)-2-METHYL-4-OXO-3-(2Z)-2,4-PENTADIENYLCYCLOPENTEN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)CYCLOPROPANECARBOXYLATE, (Z)-(S)-2-METHYL-4-OXO-3-(PENTA-2,4-DIENYL)CYCLOPENT-2-ENYL (+)-TRANS-CHRYSANTHEMATE, (Z)-(S)-2-METHYL-4-OXO-3-(PENTA-2,4-DIENYL)CYCLOPENT-2-ENYL (1R,3R)-2,2-DIMETHYL-3-(2-METHYLPROP-1-ENYL)CYCLOPROPANECARBOXYLATE, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, (1theta-(1alpha(S(Z)),3beta))-, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2,4-pentadienyl)-2-cyclopenten-1-one, Bubil, ((1S)-2-methyl-4-oxo-3-((2Z)-penta-2,4-dienyl)cyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, (1S)-2-methyl-4-oxo-3-((2E)-penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate, (1S)-2-methyl-4-oxo-3-((2Z)-penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, (1S)-2-Methyl-4-oxo-3-((2Z)-penta-2,4-dien-1-yl)cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, (1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate, (1S)-2-Methyl-4-oxo-3-[(2Z)-penta-2,4-dien-1-yl]cyclopent-2-en-1-yl (1R,3S)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.]]-, Chrysanthemummonocarboxylic acid pyrethrolone ester, Pyrethrin 1 100 microg/mL in Cyclohexane, Pesticide Code: 069008, SCHEMBL26537, DTXCID2014499, ROVGZAWFACYCSP-VUMXUWRFSA-N, (1S)-2-Methyl-4-oxo-3-((2Z)-2,4-pentadienyl)-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R,3R)-, (1S)-2-Methyl-4-oxo-3-[(2Z)-2,4-pentadienyl]-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, (1R,3R)-, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2,4-pentadienyl)-2-cyclopenten-1-yl ester, MSK20457, 1ST20457, C07594, D08452, Q7263468, (1R.3R)-2,2-Dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylic acid (1S)-2-methyl-4-oxo-3-(2Z)-(2,4-pentadienyl)-2-cycloenten-1-yl ester, [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate, 2-Methyl-4-oxo-3-(penta-2,4-dienyl)cyclopent-2-enyl (1R-(1alpha(S*(Z)),3beta))-chrysanthemate, 204-455-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| 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=CC)C |
| Heavy Atom Count | 24.0 |
| 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 | 642.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(2Z)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC(=O)C2CC2)C1 |
| Inchi Key | ROVGZAWFACYCSP-VUMXUWRFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | pyrethrin i |
| Esol Class | Moderately soluble |
| Functional Groups | C=C/C=CC, CC(C)=CC, CC1=C(C)C(=O)CC1, COC(C)=O |
| Compound Name | Pyrethrin I |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H28O3/c1-7-8-9-10-15-14(4)18(12-17(15)22)24-20(23)19-16(11-13(2)3)21(19,5)6/h7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8-/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)C/C=C\C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Steirodiscus Tagetes (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Balsamitoides (Plant) Rel Props:Reference:ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21786822