Artemorin
PubChem CID: 5281428
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| Compound Synonyms | Artemorin, 64845-92-7, (7R,10E)-7-hydroxy-10-methyl-3,6-bis(methylidene)-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-2(3H)-one, C09345, CHEBI:2853, SCHEMBL10307302, SCHEMBL22645250, DTXSID501107545, (3aS,10E)-3,6-Dimethylene-7alpha-hydroxy-10-methyl-2,3,3abeta,4,5,6,7,8,9,11aalpha-decahydrocyclodeca[b]furan-2-one, AKOS040734591, (3aS,7R,10E,11aR)-3a,4,5,6,7,8,9,11a-Octahydro-7-hydroxy-10-methyl-3,6-bis(methylene)cyclodeca[b]furan-2(3H)-one, (3aS,7R,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one, Q27105850 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2CC(C)C(C)C2CC1 |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C[C@H]OC=O)C=C)[C@@H]5CCC=C)[C@@H]CC%13))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Description | Artemorin is a member of the class of compounds known as terpene lactones. Terpene lactones are prenol lipids containing a lactone ring. Artemorin is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Artemorin is a bitter tasting compound found in sweet bay, which makes artemorin a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | CC1CCCCCC2OC(O)C(C)C2CC1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3aS,7R,10E,11aR)-7-hydroxy-10-methyl-3,6-dimethylidene-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC=CC2OC(=O)C(=C)C2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNHKVMWTQCZYHK-CVZWCJCVSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.159 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.104 |
| Synonyms | Artemorin, artemorin |
| Esol Class | Soluble |
| Functional Groups | C/C(C)=C/C, C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Artemorin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.0284964 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-7-13(16)10(2)5-6-12-11(3)15(17)18-14(12)8-9/h8,12-14,16H,2-7H2,1H3/b9-8+/t12-,13+,14+/m0/s1 |
| Smiles | C/C/1=C\[C@@H]2[C@@H](CCC(=C)[C@@H](CC1)O)C(=C)C(=O)O2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Auriculiformis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Parthenium (Plant) Rel Props:Reference:ISBN:9780896038776 - 4. Outgoing r'ship
FOUND_INto/from Tanacetum Vulgare (Plant) Rel Props:Reference:ISBN:9788172363093 - 5. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all