Theasinensin F

Details

• Internal ID: 0ee0ca1d-3d81-4630-a61e-88d9ec132a8c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins > Catechin gallates
• IUPAC Name: [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3C4=C(C(=C(C=C4[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)O)OC(=O)C8=CC(=C(C(=C8)O)O)O
• InChI: InChI=1S/C44H34O21/c45-16-5-23(47)20-12-34(64-43(60)14-1-27(51)37(56)28(52)2-14)41(62-32(20)7-16)19-10-26(50)25(49)9-18(19)36-22(11-31(55)39(58)40(36)59)42-35(13-21-24(48)6-17(46)8-33(21)63-42)65-44(61)15-3-29(53)38(57)30(54)4-15/h1-11,34-35,41-42,45-59H,12-13H2/t34-,35-,41-,42-/m1/s1
• InChI Key: JLFHSPGTENNODT-WLDZFSAMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₃₄O₂₁
• Molecular Weight: 898.70 g/mol
• Exact Mass: 898.15925809 g/mol
• Topological Polar Surface Area (TPSA): 375.00 Ų
• XlogP: 4.50

Synonyms

• 116329-55-6
• [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trihydroxyphenyl]-4,5-dihydroxyphenyl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
• CHEMBL159692
• SCHEMBL7432622
• CHEBI:136612
• DTXSID701336451
• (4,4',5,5',6-Pentahydroxybiphenyl-2,2'-diyl)bis[(2R,3R)-5,7-dihydroxy-3,4-dihydro-2H-chromene-2,3-diyl] bis(3,4,5-trihydroxybenzoate)
• [(2R,3R)-2-[2-[6-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyl)oxy-chroman-2-yl]-2,3,4-trihydroxy-phenyl]-4,5-dihydroxy-phenyl]-5,7-dihydroxy-chroman-3-yl] 3,4,5-trihydroxybenzoate

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	99.53%	91.11%
CHEMBL3194	P02766	Transthyretin	94.69%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.24%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	91.13%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.71%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.44%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.28%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.98%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.34%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.33%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.10%	95.17%
CHEMBL2535	P11166	Glucose transporter	85.85%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.24%	97.53%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.80%	96.37%
CHEMBL4302	P08183	P-glycoprotein 1	83.24%	92.98%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.08%	99.15%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 467316
• LOTUS: LTS0147977
• wikiData: Q105130681