Cnidilide
PubChem CID: 160710
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| Compound Synonyms | Cnidilide, 3674-03-1, CHEBI:80808, DTXSID20190194, 3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone, (3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,7a-tetrahydro-, (3S-(3alpha,3abeta,7abeta))-, CHEMBL2252753, SCHEMBL11967660, DTXCID30112685, C16937, Q27149851 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | CCCC[C@@H]OC=O)[C@H][C@@H]5CCC=C6 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Description | Cnidilide is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Cnidilide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cnidilide can be found in wild celery, which makes cnidilide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 245.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,7aR)-3-butyl-3a,4,5,7a-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCC=CC12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UXDIXFDKSPCUIX-AXFHLTTASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.978 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.59 |
| Synonyms | 3-Butyl-3a,4,5,7a-tetrahydro-1(3H)-isobenzofuranone, cnidilide |
| Esol Class | Soluble |
| Functional Groups | CC=CC, COC(C)=O |
| Compound Name | Cnidilide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 194.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 194.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 194.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8561988 |
| Inchi | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,9-11H,2-4,6,8H2,1H3/t9-,10+,11-/m0/s1 |
| Smiles | CCCC[C@H]1[C@H]2CCC=C[C@H]2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
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