Jasmolin I
PubChem CID: 12304687
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| Compound Synonyms | Jasmolin I, 4466-14-2, Jasmoline I, JASMOLIN 1, UNII-E11IV49HVI, Jasmoline I [ISO-French], E11IV49HVI, JASMOLIN I [MI], DTXSID5042081, CHEBI:39113, (1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-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-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, (1S)-2-methyl-4-oxo-3-(2Z)-2-pentenyl-2-cyclopenten-1-yl ester, (1R,3R)-, Jasmoline I (ISO-French), (1R-(1alpha(S*(Z)),3beta))-2-Methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl 2,2-dimethyl-3-(2-methyl-1-propenyl)cyclopropanecarboxylate, Jasmolin I + Cinerin I (Mixture), (1S)-2-METHYL-4-OXO-3-(2Z)-2-PENTENYL-2-CYCLOPENTEN-1-YL (1R,3R)-2,2-DIMETHYL-3-(2-METHYL-1-PROPENYL)CYCLOPROPANECARBOXYLATE, (Z)-(S)-2-METHYL-4-OXO-3-(PENT-2-ENYL)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-pentenyl)-2-cyclopenten-1-yl ester, (1R-(1alpha(S*(Z)),3beta))-, ((1S)-2-methyl-4-oxo-3-((Z)-pent-2-enyl)cyclopent-2-en-1-yl) (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, (1S)-2-methyl-4-oxo-3-((2Z)-pent-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate, (S)-2-Methyl-4-oxo-3-((Z)-pent-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate, 2-Methyl-4-oxo-3-((2E)-pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylic acid, 2-Methyl-4-oxo-3-[(2E)-pent-2-en-1-yl]cyclopent-2-en-1-yl 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-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.]]-, Pyrethrin (jasmolin I), DTXCID3022081, SCHEMBL14208324, NZKIRHFOLVYKFT-VUMXUWRFSA-N, C12H30O3, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methyl-1-propenyl)-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, Cyclopropanecarboxylic acid, 2,2-dimethyl-3-(2-methylpropenyl)-, ester with 4-hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, LMPR0102060004, FJ158204, Q24018089, [(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate, 2-methyl-4-oxo-3-(pent-2-en-1-yl)cyclopent-2-en-1-yl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate |
|---|---|
| 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 | CC/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 | 615.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]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 | C21H30O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC(=O)C2CC2)C1 |
| Inchi Key | NZKIRHFOLVYKFT-VUMXUWRFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | jasmolin i |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=CC, CC(C)=CC, CC1=C(C)C(=O)CC1, COC(C)=O |
| Compound Name | Jasmolin I |
| Exact Mass | 330.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 330.5 |
| 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/C21H30O3/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/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-/t16-,18+,19+/m1/s1 |
| Smiles | CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(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 Cinerariifolium (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21786822