jasmolin II
PubChem CID: 12304690
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| Compound Synonyms | Jasmolin II, 1172-63-0, Jasmoline II, UNII-A0S961SVRW, Jasmolin II [BSI:ISO], A0S961SVRW, Jasmoline II [ISO-French], JASMOLIN II [MI], JASMOLIN II [ISO], [(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate, DTXSID0042082, CHEBI:39114, (1S)-2-methyl-4-oxo-3-[(2Z)-pent-2-en-1-yl]cyclopent-2-en-1-yl (1R,3R)-3-[(1E)-3-methoxy-2-methyl-3-oxoprop-1-en-1-yl]-2,2-dimethylcyclopropanecarboxylate, Jasmoline II (ISO-French), (1R-(1alpha(S*(Z)),3beta(E)))-2-Methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethylcyclopropanecarboxylate, (1S)-2-METHYL-4-OXO-3-(2Z)-2-PENTENYL-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-(PENT-2-ENYL)CYCLOPENT-2-ENYL (E)-(1R,3R)-3-(2-METHOXYCARBONYLPROP-1-ENYL)-2,2-DIMETHYLCYCLOPROPANECARBOXYLATE, Cyclopropanecarboxylic acid, 3-((1E)-3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2-pentenyl-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-pentenyl)-2-cyclopenten-1-yl ester, (1R-(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-pentenyl-2-cyclopenten-1-yl ester, (1R,3R)-, Jasmolin 2, ((1S)-2-methyl-4-oxo-3-((Z)-pent-2-enyl)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-((2Z)-pent-2-en-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)-pent-2-en-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-[(2Z)-pent-2-en-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, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, [1R-[1.alpha.[S*(Z)],3.beta.(E)]]-, Pyrethrin (jasmolin II), SCHEMBL116603, DTXCID8022082, WKNSDDMJXANVMK-XIGJTORUSA-N, Cyclopropaneacrylic acid, 3-carboxy-.alpha.,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, Cyclopropanecarboxylic acid, 3-(3-methoxy-2-methyl-3-oxo-1-propenyl)-2,2-dimethyl-, 2-methyl-4-oxo-3-(2-pentenyl)-2-cyclopenten-1-yl ester, LMPR0102060005, Q24018184, [(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxo-prop-1-enyl]-2,2-dimethyl-cyclopropanecarboxylate, Cyclopropaneacrylic acid, 3-carboxy-alpha,2,2-trimethyl-, 1-methyl ester, ester with 4-hydroxy-3-methyl-2-(2-pentenyl)-2-cyclopenten-1-one, Cyclopropanecarboxylic acid, 3-(1E)-3-methoxy-2-methyl-3-oxo-1-propenyl-2,2-dimethyl-, (1S)-2-methyl-4-oxo-3-(2Z)-2-pentenyl-2-cyclopenten-1-yl ester, (1R,3R)- |
|---|---|
| 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 | CC/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 | 723.0 |
| 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)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | O=C1C=CC(OC(=O)C2CC2)C1 |
| Inchi Key | WKNSDDMJXANVMK-XIGJTORUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | jasmolin ii, jasmolin iis |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, CC1=C(C)C(=O)CC1, COC(=O)/C(C)=C/C, COC(C)=O |
| Compound Name | jasmolin II |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| 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 |
| Inchi | InChI=1S/C22H30O5/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/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/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(=O)OC)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 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