Neocnidilide
PubChem CID: 3083857
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| Compound Synonyms | Neocnidilide, 4567-33-3, (3S,3aR)-(-)-Sedanolide, (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one, UNII-9GXU758IFX, 9GXU758IFX, trans-Sedanolide, CHEBI:80853, DTXSID70196580, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, cis-(-)-, (3S,3aR)-3-Butyl-3a,4,5,6-tetrahydroisobenzofuran-1(3H)-one, Neocindilide, Neocnidolide, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, 3-butyl-1,3,3a,4,5,6-hexahydro-2-benzofuran-1-one, 3-Butyl-3a,4,5,6-tetrahydro-1(3H)-isobenzofuranone, 9CI, Neocnidilide, cis-(-)-isomer, 1(3H)-Isobenzofuranone, 3-butyl-3a,4,5,6-tetrahydro-, (3S,3aR)-, CHEMBL2252754, SCHEMBL16438100, DTXCID10119071, HY-N2563, AKOS040760588, FS-6848, SEDANOLIDE, (3S,3AR)-(-)-, DA-76082, CS-0022895, C17002, Q27151348, 1(3H)-ISOBENZOFURANONE, 3-BUTYL-3A,4,5,6-TETRAHYDRO-, (3S-CIS)- |
|---|---|
| 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=CCCC[C@@H]96 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Isobenzofurans |
| Description | Neocnidolide, also known as neocnidilide, cis-(-)-isomer or sedanolide, is a member of the class of compounds known as isobenzofurans. Isobenzofurans are organic aromatic compounds containing an isobenzofuran moiety. Neocnidolide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Neocnidolide can be found in dill, which makes neocnidolide a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 255.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P25162 |
| Iupac Name | (3S,3aR)-3-butyl-3a,4,5,6-tetrahydro-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H18O2 |
| Scaffold Graph Node Bond Level | O=C1OCC2CCCC=C12 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UPJFTVFLSIQQAV-KOLCDFICSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -4.487 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.791 |
| Synonyms | neocnidilide, sedanolide |
| Esol Class | Soluble |
| Functional Groups | CC=C1CCOC1=O |
| Compound Name | Neocnidilide |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.9065988 |
| Inchi | InChI=1S/C12H18O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h7,9,11H,2-6,8H2,1H3/t9-,11+/m1/s1 |
| Smiles | CCCC[C@H]1[C@@H]2CCCC=C2C(=O)O1 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anethum Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anethum Sowa (Plant) Rel Props:Reference:ISBN:9788171360536 - 3. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11305251 - 4. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730040414 - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all