Canin
PubChem CID: 442175
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| Compound Synonyms | Canin, 24959-84-0, CHEBI:3356, (1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one, CHEMBL271164, Canin (Chrysartemin A), DTXSID70947832, 4H-Bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one, octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-, (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-, Octahydro-6-hydroxy-6,8a-dimethyl-3-methylene-4H-bisoxireno(1,8a:2,3)azuleno(4,5-b)furan-2(3H)-one (3aS-(3aalpha,6alpha,6aS*,7abeta,7bbeta,8abeta,8balpha,8cbeta))-, NS00094041, C09354, Q27106041, 6-Hydroxy-6,8a-dimethyl-3-methylideneoctahydro-4H-bisoxireno[2,3:1,8a]azuleno[4,5-b]furan-2(3H)-one |
|---|---|
| Topological Polar Surface Area | 71.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Description | Artecanin belongs to guaianolides and derivatives class of compounds. Those are diterpene lactones with a structure characterized by the presence of a gamma-lactone fused to a guaiane, forming 3,6,9-trimethyl-azuleno[4,5-b]furan-2-one or a derivative. Artecanin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Artecanin can be found in sweet bay, which makes artecanin a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 573.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,2R,5S,9S,10S,11S,13R,14S)-2-hydroxy-2,11-dimethyl-6-methylidene-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-7-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KXLUWEYBZBGJRZ-POEOZHCLSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.63 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.154 |
| Synonyms | Artecanin, Canin |
| Compound Name | Canin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -1.6977847999999998 |
| Inchi | InChI=1S/C15H18O5/c1-6-7-4-5-13(2,17)15-9(8(7)18-12(6)16)14(3)10(19-14)11(15)20-15/h7-11,17H,1,4-5H2,2-3H3/t7-,8-,9-,10+,11-,13+,14-,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Guaianolides and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Handelia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all