4b-(2-Aminoethylthio)catechin

Details

• Internal ID: 2f9c6bb9-70a6-49cd-9833-ef04662fb065
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins
• IUPAC Name: 4-(2-aminoethylsulfanyl)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES (Canonical): C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1C2C(C(C3=C(C=C(C=C3O2)O)O)SCCN)O)O)O
• InChI: InChI=1S/C17H19NO6S/c18-3-4-25-17-14-12(22)6-9(19)7-13(14)24-16(15(17)23)8-1-2-10(20)11(21)5-8/h1-2,5-7,15-17,19-23H,3-4,18H2
• InChI Key: RTWGDOBXVVOEQF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₉NO₆S
• Molecular Weight: 365.40 g/mol
• Exact Mass: 365.09330850 g/mol
• Topological Polar Surface Area (TPSA): 162.00 Ų
• XlogP: -0.40

Synonyms

• 4b-(2-Aminoethylthio)catechin
• SCHEMBL6477029

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	99.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.95%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.40%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.34%	99.15%
CHEMBL4040	P28482	MAP kinase ERK2	81.59%	83.82%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.43%	96.12%
CHEMBL3194	P02766	Transthyretin	80.07%	90.71%

Plants that contains it

• Eucalyptus loxophleba
• Vitis vinifera

Cross-Links

• PubChem: 17860344
• LOTUS: LTS0180619
• wikiData: Q105245467