5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione
PubChem CID: 12305281
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | LMPK12120410 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Description | Isolated from flowers of Carthamus tinctorius (safflower). Carthamone is found in safflower, fats and oils, and herbs and spices. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione |
| Prediction Hob | 0.0 |
| Class | Cinnamic acids and derivatives |
| Xlogp | -0.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Molecular Formula | C21H20O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQNGUUQYDSHYMO-ZZXKWVIFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -1.936 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.144 |
| Substituent Name | Hydroxycinnamic acid or derivatives, O-glycosyl compound, Glycosyl compound, Styrene, Quinone, P-benzoquinone, Phenol, Benzenoid, Oxane, Monosaccharide, Saccharide, Monocyclic benzene moiety, Vinylogous ester, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Cyclic ketone, Secondary alcohol, Polyol, Ketone, 1,2-diol, Oxacycle, Organoheterocyclic compound, Ether, Enol, Acetal, Hydrocarbon derivative, Primary alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteromonocyclic compound |
| Compound Name | 5-hydroxy-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-3,5-diene-1,2-dione |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.101 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0225060000000004 |
| Inchi | InChI=1S/C21H20O11/c22-8-14-17(28)18(29)19(30)21(31-14)32-20-15(12(25)7-13(26)16(20)27)11(24)6-3-9-1-4-10(23)5-2-9/h1-7,14,17-19,21-23,25,28-30H,8H2/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C(=O)C(=O)C=C2O)OC3C(C(C(C(O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all