8-Deoxy-11,13-dihydroxygrosheimin
PubChem CID: 5260103
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| Compound Synonyms | 8-Deoxy-11,13-dihydroxygrosheimin, 83551-03-5, 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione, 11,13-Dihydroxy-3-oxo-10(14)guaien-12,6-olide - Cynara cardunculus (artichoke), SCHEMBL12459119, CHEBI:168729, DTXSID401118553, XD170631, 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]uran-2,8-dione, 3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2,8-dione, Octahydro-3-hydroxy-3-(hydroxymethyl)-9-methyl-6-methyleneazuleno[4,5-b]furan-2,8(3H,4H)-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CC(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCCO)C=O)OCC5CCC=C)CC7CC)C=O)C5 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cynara scolymus (globe artichoke). 8-Deoxy-11,13-dihydroxygrosheimin 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 | 485.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-3-(hydroxymethyl)-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 | 0.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2CC(=O)CC12 |
| Inchi Key | XJUFXNXZZRHROZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 8-Deoxy-11,13-dihydroxygrosheimin, 8-deoxy-11,13-dihydroxygrosheimin |
| Substituent Name | Guaianolide-skeleton, Sesquiterpenoid, Guaiane sesquiterpenoid, Gamma butyrolactone, Tertiary alcohol, Oxolane, Cyclic ketone, Lactone, Ketone, Carboxylic acid ester, 1,2-diol, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aliphatic heteropolycyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO, COC(C)=O |
| Compound Name | 8-Deoxy-11,13-dihydroxygrosheimin |
| Kingdom | Organic compounds |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| 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/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3 |
| Smiles | CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CO)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