Cartorimine
PubChem CID: 3461265
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| Compound Synonyms | Cartorimine, 1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic Acid, CHEBI:174760 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC1CC2C1CCCCC1 |
| Np Classifier Class | Neolignans |
| Deep Smiles | OCCC=CC=O)CO6)CC7cccccc6))O))))))C=O)O |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Pyrans |
| Description | Constituent of Carthamus tinctorius (safflower). Cartorimine is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2OC1CC2C1CCCCC1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylic acid |
| Prediction Hob | 1.0 |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | -0.1 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2OC1CC2c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IJGLRFRYPAUECC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.4 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 0.242 |
| Synonyms | 1-(Hydroxymethyl)-7-(4-hydroxyphenyl)-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carboxylate, Cartorimine, cartorimine |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, CC=CC(C)=O, CO, COC, cO |
| Compound Name | Cartorimine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.609008771428571 |
| Inchi | InChI=1S/C15H14O6/c16-7-15-6-5-10(18)13(21-15)11(14(19)20)12(15)8-1-3-9(17)4-2-8/h1-6,11-13,16-17H,7H2,(H,19,20) |
| Smiles | C1=CC(=CC=C1C2C(C3C(=O)C=CC2(O3)CO)C(=O)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dihydropyranones |
| Np Classifier Superclass | Lignans |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all