Pyrethrum
PubChem CID: 71310221
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Pyrethrins, 8003-34-7, PYRETHRUM, Pyrethrins (technical), Pyrethrum Extract (Technical Grade), [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate, 1217499-99-4, MOEPdceREmmoedccmix, MOEPdceREmmoedcc mix, Pyrethrum - 50%, MFCD00078611, FP28980, FP164932, Pyrethrum extract, ?50% (sum of pyrethrines), Pyrethrins (technical) 10 microg/mL in Acetonitrile |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Tetracyclic diterpenoids |
| Deep Smiles | C=C/C=C/CC=CC)[C@H]CC5=O)))OC=O)[C@@H]CC3C)C))C=CC)C.C=C/C=C/CC=CC)CCC5=O)))OC=O)[C@@H]CC3C)C))/C=C/C=O)OC)))C |
| Heavy Atom Count | 51.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1390.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S)-2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate, [2-methyl-4-oxo-3-[(2E)-penta-2,4-dienyl]cyclopent-2-en-1-yl] (1R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | False |
| Molecular Formula | C43H56O8 |
| Inchi Key | VXSIXFKKSNGRRO-YWUDCVDHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | pyrethrins |
| Esol Class | Poorly soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C/C=C/C, CC1=C(C)C(=O)CC1, CC=C(C)C, COC(C)=O |
| Compound Name | Pyrethrum |
| Exact Mass | 700.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 700.398 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 700.9 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C22H28O5.C21H28O3/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, 1-7-8-9-10-15-14(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, 7-9,11,16,18-19H,1,10,12H2,2-6H3/b9-8+,13-11+, 9-8+/t16?,18?,19-, 16?,18-,19-/m00/s1 |
| Smiles | CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2C(C2(C)C)C=C(C)C)C/C=C/C=C.CC1=C(C(=O)CC1OC(=O)[C@@H]2C(C2(C)C)/C=C(\C)/C(=O)OC)C/C=C/C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | False |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Reference:ISBN:9788172362089