2-[5-Carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
PubChem CID: 101664513
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 272.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCCCC3)CC2)CC1 |
| Np Classifier Class | Gallotannins |
| Deep Smiles | OC=O)cccOcccccc6O))O))O)))C=O)O)))))ccc6Occcccc6O))O)))C=O)O)))))))O))O |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCCCC3)CC2)CC1 |
| Classyfire Subclass | Diphenylethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 821.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[5-carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H14O15 |
| Scaffold Graph Node Bond Level | c1ccc(Oc2ccc(Oc3ccccc3)cc2)cc1 |
| Inchi Key | IOORXELYIIHLSI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dehydrotrigallic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cO, cOc |
| Compound Name | 2-[5-Carboxy-4-(5-carboxy-2,3-dihydroxyphenoxy)-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| Exact Mass | 506.033 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.033 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 506.3 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C21H14O15/c22-8-1-5(19(29)30)2-10(12(8)24)35-18-7(21(33)34)4-11(14(26)16(18)28)36-17-6(20(31)32)3-9(23)13(25)15(17)27/h1-4,22-28H,(H,29,30)(H,31,32)(H,33,34) |
| Smiles | C1=C(C=C(C(=C1O)O)OC2=C(C(=C(C=C2C(=O)O)OC3=C(C(=C(C=C3C(=O)O)O)O)O)O)O)C(=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 Tamarix Aphylla (Plant) Rel Props:Reference:ISBN:9788185042145