2-[5-Carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 71308296
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| Compound Synonyms | Q6583647 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 243.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(C3CCCCC3)CC2)CC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | Occcccc6Occcccc6O))O))O)))C=O)O)))))))C=O)O)))cccO)ccc6C=O)O))))O |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(C3CCCCC3)CC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 774.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H14O13 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1 |
| Inchi Key | YIWUPYVTWJLBDH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | valoneic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOc |
| Compound Name | 2-[5-Carboxy-4-(2-carboxy-4,5-dihydroxyphenyl)-2-hydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Exact Mass | 474.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.043 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 474.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H14O13/c22-11-1-6(8(19(28)29)3-12(11)23)7-2-13(24)15(5-9(7)20(30)31)34-18-10(21(32)33)4-14(25)16(26)17(18)27/h1-5,22-27H,(H,28,29)(H,30,31)(H,32,33) |
| Smiles | C1=C(C(=CC(=C1O)O)C(=O)O)C2=CC(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Careya Arborea (Plant) Rel Props:Reference:ISBN:9788172360481