Quinic Acid - Compound Summary (CID 6508)
An acid which is found in cinchona bark and elsewhere in plants. (From Stedman, 26th ed)
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 Drug and Chemical Information: (Total:1)
Chemical ClassificationSafety and Toxicology
EINECS - European Inventory of Existing Commercial Chemical Substances | GENETOX - Genetic toxicology information | TOXLINE - Citations to the toxicological literature |
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 BioActivity Results:
Tested in BioAssays: All: 12 Inactive: 12
BioActivity Summary: This Compound with Similar Compounds
AID: 1422 Source: Emory University Molecular Libraries Screening Center
Inhibitors of the EP2 Prostaglandin E2 Receptor - Primary Screen
AID: 1033 Source: Burnham Center for Chemical Genomics
NMR Based Screening Assay for the substrate binding domain of the chaperone DnaK
AID: 940 Source: Emory University Molecular Libraries Screening Center
Modulators of the EP2 prostaglandin E2 receptor - Primary Screening
AID: 608 Source: Burnham Center for Chemical Genomics
NMR Based Screening Assay for FKBP12
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 Properties Computed from Structure:
| Molecular Weight | 192.16658 [g/mol] | | Molecular Formula | C7H12O6 | | XLogP3-AA | -2.4 | | H-Bond Donor | 5 | | H-Bond Acceptor | 6 | | Rotatable Bond Count | 1 | | Exact Mass | 192.063388 | | MonoIsotopic Mass | 192.063388 | | Topological Polar Surface Area | 118 | | Heavy Atom Count | 13 | | Formal Charge | 0 | | Complexity | 203 | | Isotope Atom Count | 0 | | Defined Atom StereoCenter Count | 2 | | Undefined Atom StereoCenter Count | 0 | | Defined Bond StereoCenter Count | 0 | | Undefined Bond StereoCenter Count | 0 | | Covalently-Bonded Unit Count | 1 |
Descriptors Computed from Structure:
IUPAC Name: (3R,5R)-1,3,4,5-tetrahydroxycyclohexane-1-carboxylic acid
Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)O)O)O
Isomeric SMILES: C1[C@H](C([C@@H](CC1(C(=O)O)O)O)O)O
InChI: InChI=1S/C7H12O6/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3-5,8-10,13H,1-2H2,
(H,11,12)/t3-,4-,5?,7?/m1/s1
InChIKey: AAWZDTNXLSGCEK-LNVDRNJUSA-N
Compound Information:
 Substance Information:
Substances:
All: 55 Links Same structure: 43 Links Mixture: 12 LinksCategory: [for same structure substances]
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| Compound ID | 6508 |
| | Molecular Weight | 192.16658 [g/mol] |
| | Molecular Formula | C7H12O6 |
| | XLogP3-AA | -2.4 |
| | H-Bond Donor | 5 |
| | H-Bond Acceptor | 6 |
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