Dicaffeyltartaric acid
PubChem CID: 129667515
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| Compound Synonyms | Dicaffeyltartaric acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 196.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C(CCCCC1CCCCC1)CCCC1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | OC=O)CCC=O)O))C/C=C/cccccc6)O))O))))))))O))C/C=C/cccccc6)O))O))))))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Hydroxy acids and derivatives |
| Scaffold Graph Node Level | C(CCCCC1CCCCC1)CCCC1CCCCC1 |
| Classyfire Subclass | Medium-chain hydroxy acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-bis[(E)-3-(3,4-dihydroxyphenyl)prop-2-enyl]-2,3-dihydroxybutanedioic acid |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H22O10 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)CCCCC=Cc1ccccc1 |
| Inchi Key | PWORHPPYXQRUEI-ZPUQHVIOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | dicaffeyltartaric acid |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O, CO, c/C=C/C, cO |
| Compound Name | Dicaffeyltartaric acid |
| Exact Mass | 446.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 446.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 446.4 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H22O10/c23-15-7-5-13(11-17(15)25)3-1-9-21(31,19(27)28)22(32,20(29)30)10-2-4-14-6-8-16(24)18(26)12-14/h1-8,11-12,23-26,31-32H,9-10H2,(H,27,28)(H,29,30)/b3-1+,4-2+ |
| Smiles | C1=CC(=C(C=C1/C=C/CC(O)(C(O)(C(=O)O)C/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
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FOUND_INto/from Cichorium Intybus (Plant) Rel Props:Reference:ISBN:9788172361792