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3-O-galloyl-quinic acid ID: ALA3233512
Cas Number: 17365-11-6
PubChem CID: 442988
Max Phase: Preclinical
Molecular Formula: C14H16O10
Molecular Weight: 344.27
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
Standard InChI Key: LDPLFHGGZNSKDS-FTBFGRRBSA-N
Molfile:
RDKit 2D
24 25 0 0 0 0 0 0 0 0999 V2000
11.9687 -27.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6847 -27.5820 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3976 -27.1669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1136 -27.5767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3946 -26.3418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.1128 -28.4011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8280 -28.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5418 -28.3957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5362 -27.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8204 -27.1604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.2584 -28.8046 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.8306 -29.6359 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.2476 -27.1488 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9698 -26.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2579 -25.9377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5425 -26.3493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5436 -27.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2601 -27.5897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6667 -25.3501 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8376 -25.3501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.6359 -25.5580 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6185 -24.5546 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8292 -27.5880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2634 -28.4147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 1
2 3 1 0
3 4 1 0
3 5 2 0
4 6 2 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 4 1 0
8 11 1 0
7 12 1 0
9 13 1 0
1 14 1 0
1 18 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
15 19 1 6
15 20 1 0
20 21 2 0
20 22 1 0
17 23 1 6
18 24 1 6
M END Associated Targets(non-human) Molecule Features Natural Product: YesOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 344.27Molecular Weight (Monoisotopic): 344.0743AlogP: -1.34#Rotatable Bonds: 3Polar Surface Area: 184.98Molecular Species: ACIDHBA: 9HBD: 7#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 7#RO5 Violations (Lipinski): 1CX Acidic pKa: 2.72CX Basic pKa: ┄CX LogP: -1.11CX LogD: -4.69Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.26Np Likeness Score: 2.12
References 1. Abdel-Mageed WM, Bayoumi SA, Chen C, Vavricka CJ, Li L, Malik A, Dai H, Song F, Wang L, Zhang J, Gao GF, Lv Y, Liu L, Liu X, Sayed HM, Zhang L.. (2014) Benzophenone C-glucosides and gallotannins from mango tree stem bark with broad-spectrum anti-viral activity., 22 (7): [PMID:24613627 ] [10.1016/j.bmc.2014.02.014 ]