Dehydrohexahydroxydiphenic acid
PubChem CID: 139031016
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| Compound Synonyms | dehydrohexahydroxydiphenic acid, DTXSID601045778, Q16955580 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CC1CC1CCCCC12 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | OC=O)C=CC=O)CCC6cccccc6O%10))O))O)))C=O)O)))))O)O))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Tannins |
| Scaffold Graph Node Level | OC1CCC2CC1OC1CCCCC21 |
| Classyfire Subclass | Hydrolyzable tannins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,9,13,13-pentahydroxy-10-oxo-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,11-tetraene-3,12-dicarboxylic acid |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | -2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H10O11 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC1Oc1ccccc12 |
| Inchi Key | ZMIDWLVYIBGXNC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | brevilagin 1 |
| Esol Class | Very soluble |
| Functional Groups | cC(=O)O, cO, cOC1(O)C(=O)C=C(C(=O)O)CC1(O)O |
| Compound Name | Dehydrohexahydroxydiphenic acid |
| Exact Mass | 354.022 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.022 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 354.22 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H10O11/c15-5-1-3(11(18)19)7-8-4(12(20)21)2-6(16)14(24,13(8,22)23)25-10(7)9(5)17/h1-2,8,15,17,22-24H,(H,18,19)(H,20,21) |
| Smiles | C1=C(C2C3=C(C(=C(C=C3C(=O)O)O)O)OC(C1=O)(C2(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 Vitis Vinifera (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042114