8-Deoxy-11-hydroxy-13-chlorogrosheimin
PubChem CID: 131753015
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| Compound Synonyms | 8-Deoxy-11-hydroxy-13-chlorogrosheimin, CHEBI:183560, DTXSID501119835, 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]uran-2,8-dione, 3-(Chloromethyl)octahydro-3-hydroxy-9-methyl-6-methyleneazuleno[4,5-b]furan-2,8(3H,4H)-dione, 83551-02-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC(C)C3CC(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | ClCCO)C=O)OCC5CCC=C)CC7CC)C=O)C5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cynara scolymus (artichoke). 8-Deoxy-11-hydroxy-13-chlorogrosheimin is found in green vegetables. |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2CC(O)CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H19ClO4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2CC(=O)CC12 |
| Inchi Key | RXUIKPFKVDKIDO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 8-Deoxy-11-hydroxy-13-chlorogrosheimin, 8-deoxy-11-hydroxy-13-chlorogrosheimin |
| Substituent Name | Guaianolide-skeleton, Sesquiterpenoid, Guaiane sesquiterpenoid, Gamma butyrolactone, Tertiary alcohol, Oxolane, Cyclic ketone, Lactone, Ketone, Halohydrin, Chlorohydrin, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Organochloride, Organohalogen compound, Carbonyl group, Alkyl halide, Alkyl chloride, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CCl, CO, COC(C)=O |
| Compound Name | 8-Deoxy-11-hydroxy-13-chlorogrosheimin |
| Kingdom | Organic compounds |
| Exact Mass | 298.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.097 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.76 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3 |
| Smiles | CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CCl)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Guaianolides and derivatives |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Reference:ISBN:9788185042145