Theaflavin monogallate A
PubChem CID: 169167
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| Compound Synonyms | Theaflavin 3-gallate, THEAFLAVINE-3-GALLATE, Theaflavin monogallate A, S6469PF6TK, Benzoic acid, 3,4,5-trihydroxy-, 2-(1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, (2R-(2alpha(2R*,3R*),3alpha))-, Benzoic acid, 3,4,5-trihydroxy-, 2-[1-(3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl)-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, [2R-[2alpha(2R*,3R*),3alpha]]-, Spectrum_000318, SpecPlus_000279, Spectrum2_000162, Spectrum3_000252, Spectrum4_001542, Spectrum5_000104, UNII-S6469PF6TK, BSPBio_001664, KBioGR_002004, KBioSS_000798, DivK1c_006375, (-)-Theaflavin monogallate A, SPBio_000023, CHEMBL3039319, SCHEMBL13300897, SCHEMBL16909926, GTPL12465, HY-N0245R, KBio1_001319, KBio2_000798, KBio2_003366, KBio2_005934, KBio3_001164, Theaflavin-3-gallate (Standard), DTXSID90184540, HY-N0245, CCG-38375, FT65528, SDCCGMLS-0066974.P001, NCGC00179102-01, AC-34091, AS-79323, CS-0008276, SR-05000002777, SR-05000002777-1, [(2R,3R)-5,7-dihydroxy-2-[3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate, Benzoic acid, 3,4,5-trihydroxy-, (2R,3R)-2-[1-[(2R,3R)-3,4-dihydro-3,5,7-trihydroxy-2H-1-benzopyran-2-yl]-3,4,6-trihydroxy-5-oxo-5H-benzocyclohepten-8-yl]-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl ester, Gallic acid, monoester with 3,4,6-trihydroxy-1,8-bis(3alpha,5,7-trihydroxy-2alpha-chromanyl)-5H-benzocyclohepten-5-one, InChI=1/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/ |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 284.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CC3CCCCC3CC2CC(C)C2CCCCC2)CC2C(CCCC2C2CCC3CCCCC3C2)C1 |
| Np Classifier Class | Flavan-3-ols |
| Deep Smiles | OcccO[C@@H][C@@H]Cc6cc%10)O))))OC=O)cccO)ccc6)O))O))))))))cccccccc6cc=O)c%11))O)))O))O)))[C@H]OcccO)ccc6C[C@H]%10O))))O |
| Heavy Atom Count | 52.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC2CCCC(C3CCC4CCCCC4O3)C2CC(C2OC3CCCCC3CC2OC(O)C2CCCCC2)C1 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2R,3R)-5,7-dihydroxy-2-[3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-8-yl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Veber Rule | False |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C36H28O16 |
| Scaffold Graph Node Bond Level | O=C(OC1Cc2ccccc2OC1c1cc(=O)cc2cccc(C3CCc4ccccc4O3)c2c1)c1ccccc1 |
| Inchi Key | KMJPKUVSXFVQGZ-WQLSNUALSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | theaflavin monogallate a, theaflavin monogallates |
| Esol Class | Moderately soluble |
| Functional Groups | CO, c=O, cC(=O)OC, cO, cOC |
| Compound Name | Theaflavin monogallate A |
| Exact Mass | 716.138 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 716.138 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 716.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Inchi | InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)[C@@H]5[C@@H](CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Reference:ISBN:9780387706375