Theogallin
PubChem CID: 442988
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| Compound Synonyms | Theogallin, 17365-11-6, 3-Galloylquinic acid, 3-O-Galloylquinic acid, Gallotannin 20, 3-Galloyl quinate, Benzoic acid, 3,4,5-trihydroxy-, (1R,2R,3R,5S)-5-carboxy-2,3,5-trihydroxycyclohexyl ester, Quinic acid, 3-gallate, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid, CHEBI:9522, N8GTS57R32, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyloxy)cyclohexanecarboxylic acid, (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-((3,4,5-trihydroxybenzoyl)oxy)cyclohexane-1-carboxylic acid, Theogallin (Standard), UNII-N8GTS57R32, CHEMBL3233512, SCHEMBL21176646, DTXSID60332031, AKOS040740246, HY-122924R, DA-49597, MS-25271, HY-122924, CS-0090456, G16405, Q5931666, (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxy-cyclohexanecarboxylic acid, (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-trihydroxyphenylcarbonyloxy)cyclohexanecarboxylic acid, BENZOIC ACID, 3,4,5-TRIHYDROXY-, 5-CARBOXY-2,3,5-TRIHYDROXYCYCLOHEXYL ESTER, (1R-(1.ALPHA.,2.BETA.,3.BETA.,5.BETA.))-, Benzoic acid, 3,4,5-trihydroxy-, 5-carboxy-2,3,5-trihydroxycyclohexyl ester, (1R-(1alpha,2beta,3beta,5beta))- |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q194T1, P03313 |
| Iupac Name | (1S,3R,4R,5R)-1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Molecular Formula | C14H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LDPLFHGGZNSKDS-FTBFGRRBSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -0.88 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.226 |
| Compound Name | Theogallin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 344.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 344.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1331863999999998 |
| 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 |
| Smiles | C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Excoecaria Kawakamii (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nyssa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Paeonia Lactiflora (Plant) Rel Props:Source_db:npass_chem_all