Dehydrocyanaropicrin
PubChem CID: 71437252
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| Compound Synonyms | Dehydrocyanaropicrin, 35821-02-4, CHEBI:168970, (3aR,4S,6aR,9aR,9bR)-Dodecahydro-3,6,9-tris(methylene)-2,8-dioxoazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)-2-propenoate, (3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]uran-4-yl) 2-(hydroxymethyl)prop-2-enoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CC(C)C(C)C32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCC=C)C=O)OCCC=C)CCCC7C=C)C=O)O5)))))C=C)C=O)C5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Cynara scolymus (artichoke). Dehydrocyanaropicrin is found in globe artichoke and root vegetables. |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2C(C)C(O)CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3,6,9-trimethylidene-2,8-dioxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) 2-(hydroxymethyl)prop-2-enoate |
| 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 | C19H20O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCC(=C)C1CC(=O)C(=C)C12 |
| Inchi Key | MSTZNVVCBOEAGA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | Dehydrocyanaropicrin, 3,6,9-Trimethylidene-2,8-dioxo-dodecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)prop-2-enoic acid, 3b-20(29)-Lupene-3,27-diol, 3Β-20(29)-lupene-3,27-diol, dehydrocynaropicrin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)OC, C=C(C)C(C)=O, C=C1CCOC1=O, CO |
| Compound Name | Dehydrocyanaropicrin |
| Kingdom | Organic compounds |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12,14-17,20H,1-7H2 |
| Smiles | C=C1CC(C2C(C3C1CC(=O)C3=C)OC(=O)C2=C)OC(=O)C(=C)CO |
| 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:Source_db:fooddb_chem_all