Tea, ext.
PubChem CID: 1287
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| Compound Synonyms | 84650-60-2, Tea, ext., 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, 107965-88-8, CHEMBL311663, 5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl 3,4,5-trihydroxybenzoate, epigallocatechol-3-gallate, (+)-epigallocatechin gallate, SCHEMBL161547, ChEMBL_134784, Tea CO2 extract (Green type), Tea CO2 extract (Keemun type), DTXSID00859570, Tea CO2 extract (Jasmine type), CHEBI:182308, WMBWREPUVVBILR-UHFFFAOYSA-N, HMS3393K21, HMS3426I15, HMS3651I16, HMS3751A21, HMS3868K03, BCP28205, BBL033816, BDBM50093882, STL372995, Tea CO2 extract (Pai Mu Tan type), Tea CO2 extract WONF (Black type), AKOS025248011, CCG-269314, NCGC00095722-01, NCGC00095722-04, DA-78285, VS-12292, E80553, AN-956/21224005, (?)-cis-3,3',4',5,5',7-Hexahydroxy-flavane-3-gallate, (?)-cis-2-(3,4,5-Trihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-gallate, [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chroman-3-yl] 3,4,5-trihydroxybenzoate, (2R,3R)-2-(3,4,5-Trihydroxy-phenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol 3-(3,4, 5-trihydroxybenzoate), 283-519-7, 3,4,5-Trihydroxy-benzoic acid 5,7-dihydroxy-2-(3,4,5-trihydroxy-phenyl)-chroman-3-yl ester |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P46063, P51570, Q99714, B2RXH2, P27695, Q9NUW8, P10636, P00352, Q9F4F7, P16050, P28482, Q03164, O97447, O75604, P15428, P54132, P08684, Q12809, Q92830, P11473, Q9UBT6, O94782, P07265 |
| Iupac Name | [5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Target Id | NPT47, NPT1619, NPT149, NPT48, NPT49, NPT50, NPT51, NPT94, NPT792, NPT282, NPT45, NPT151, NPT58, NPT109, NPT98 |
| Xlogp | 1.2 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C22H18O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WMBWREPUVVBILR-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -3.805 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.058 |
| Synonyms | (-)-Gallocatechin gallic acid, 5,7-Dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoic acid, Gallocatechin gallic acid, Gallocatechin-3-gallate, Gallocatechin gallate |
| Compound Name | Tea, ext. |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.085 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 458.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.558661363636365 |
| Inchi | InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2 |
| Smiles | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechin gallates |
- 1. Outgoing r'ship
FOUND_INto/from Ampelopsis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ardisia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eriobotrya Japonica (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all