Cynaratriol
PubChem CID: 14138149
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| Compound Synonyms | Cynaratriol, 3,11,13-Trihydroxy-10(14)-guaien-12,6-olide, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno[4,5-b]furan-2-one, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno(4,5-b)furan-2-one, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-dodecahydroazuleno(4,5-b)furan-2-one, SCHEMBL12459505, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-\ 6-methylenedecahydroazuleno(4,5-b)furan-2(3H)-one, 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-\ 6-methylenedecahydroazuleno[4,5-b]furan-2(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC(C)C3CCCC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCCO)C=O)OCC5CCC=C)CC7CC)CC5)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cynara cardunculus (cardoon) and Cynara scolymus (globe artichoke). Cynaratriol is found in many foods, some of which are cardoon, globe artichoke, green vegetables, and herbs and spices. |
| Scaffold Graph Node Level | CC1CCC2CC(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dihydroxy-3-(hydroxymethyl)-9-methyl-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | C=C1CCC2CC(=O)OC2C2CCCC12 |
| Inchi Key | OHBHGGYGWZIWCX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3,11,13-Trihydroxy-10(14)-guaien-12,6-olide, Tipropidil, cynaratriol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC(C)=O |
| Compound Name | Cynaratriol |
| Kingdom | Organic compounds |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-13,16-17,19H,1,3-6H2,2H3 |
| Smiles | CC1C(CC2C1C3C(CCC2=C)C(C(=O)O3)(CO)O)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 Cardunculus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cynara Scolymus (Plant) Rel Props:Source_db:fooddb_chem_all