Epoxymurin-A
PubChem CID: 5281161
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| Compound Synonyms | Epoxymurin-A, Epoxymurin A, 151484-64-9, 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one, DTXSID20415076, 3-[12-[3-(3-Hexadecenyl)oxiranyl]dodecyl]-5-methyl-2(5H)-furanone, 9CI, 3-(12-{3-[(3Z)-hexadec-3-en-1-yl]oxiran-2-yl}dodecyl)-5-methyl-2,5-dihydrofuran-2-one, 3-(12-(3-(3-Hexadecenyl)oxiranyl)dodecyl)-5-methyl-2(5H)-furanone, 9ci, 3-(12-(3-((3Z)-hexadec-3-en-1-yl)oxiran-2-yl)dodecyl)-5-methyl-2,5-dihydrofuran-2-one, 4-(12-(3-((Z)-hexadec-3-enyl)oxiran-2-yl)dodecyl)-2-methyl-2H-furan-5-one, C08484, CHEBI:4813, DTXCID80365927, Q27106488 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCCCCCCCCCCCC1CC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | CCCCCCCCCCCC/C=CCCCOC3CCCCCCCCCCCCC=CCOC5=O)))C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Fatty acyls |
| Description | Isolated from the bark of Annona muricata (soursop). Epoxymurin A is found in fruits and soursop. |
| Scaffold Graph Node Level | OC1OCCC1CCCCCCCCCCCCC1CO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[12-[3-[(Z)-hexadec-3-enyl]oxiran-2-yl]dodecyl]-2-methyl-2H-furan-5-one |
| Class | Fatty Acyls |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 13.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H62O3 |
| Scaffold Graph Node Bond Level | O=C1OCC=C1CCCCCCCCCCCCC1CO1 |
| Inchi Key | BUQYQSMGNYBXDM-QOCHGBHMSA-N |
| Silicos It Class | Insoluble |
| Rotatable Bond Count | 27.0 |
| Synonyms | 3-[12-[3-(3-Hexadecenyl)oxiranyl]dodecyl]-5-methyl-2(5H)-furanone, 9CI, Epoxymurin-A, 3-[12-[3-(3-Hexadecenyl)oxiranyl]dodecyl]-5-methyl-2(5H)-furanone, 9ci, Epoxymurin-a, epoxymurin a |
| Substituent Name | Annonaceae acetogenin skeleton, 2-furanone, Alpha,beta-unsaturated carboxylic ester, Enoate ester, Dihydrofuran, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Oxirane, Dialkyl ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic heteromonocyclic compound |
| Esol Class | Insoluble |
| Functional Groups | C/C=CC, CC1=CCOC1=O, CC1OC1C |
| Compound Name | Epoxymurin-A |
| Kingdom | Organic compounds |
| Exact Mass | 530.47 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.47 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 530.9 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C35H62O3/c1-3-4-5-6-7-8-9-10-11-12-16-19-22-25-28-33-34(38-33)29-26-23-20-17-14-13-15-18-21-24-27-32-30-31(2)37-35(32)36/h19,22,30-31,33-34H,3-18,20-21,23-29H2,1-2H3/b22-19- |
| Smiles | CCCCCCCCCCCC/C=C\CCC1C(O1)CCCCCCCCCCCCC2=CC(OC2=O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Annonaceous acetogenins |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Source_db:fooddb_chem_all