Theaflavin monogallates

Details

• Internal ID: cbf65c18-9359-4c8e-a02a-124eecd1d156
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• 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
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C(C(=O)C=C(C=C34)C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O
• SMILES (Isomeric): 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
• 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
• InChI Key: KMJPKUVSXFVQGZ-WQLSNUALSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₂₈O₁₆
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.13773480 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: 1.80

Synonyms

• 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
• KBio1_001319
• KBio2_000798
• KBio2_003366
• KBio2_005934
• KBio3_001164
• HY-N0245
• CCG-38375
• 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-/

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.75%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.56%	91.49%
CHEMBL4302	P08183	P-glycoprotein 1	96.25%	92.98%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.84%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.61%	98.95%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.37%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.31%	99.23%
CHEMBL3194	P02766	Transthyretin	92.77%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.92%	95.64%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	91.91%	96.37%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	90.48%	95.55%
CHEMBL2535	P11166	Glucose transporter	89.44%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	88.59%	96.12%
CHEMBL1993	P26358	DNA (cytosine-5)-methyltransferase 1	87.93%	95.44%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.62%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.55%	96.09%
CHEMBL2056	P21728	Dopamine D1 receptor	85.11%	91.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.49%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.46%	95.89%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.97%	92.67%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.07%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.88%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.13%	99.17%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 169167
• LOTUS: LTS0081490
• wikiData: Q72508145