Procyanidin trimer T2

Details

• Internal ID: 348194c3-ec53-4a5f-aae3-d8204e7806c1
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES (Canonical): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C=C7)O)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
• InChI: InChI=1S/C45H38O18/c46-18-10-27(54)33-32(11-18)61-42(16-2-5-21(48)25(52)8-16)39(59)37(33)35-29(56)14-30(57)36-38(40(60)43(63-45(35)36)17-3-6-22(49)26(53)9-17)34-28(55)13-23(50)19-12-31(58)41(62-44(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,31,37-43,46-60H,12H2
• InChI Key: MOJZMWJRUKIQGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₃₈O₁₈
• Molecular Weight: 866.80 g/mol
• Exact Mass: 866.20581436 g/mol
• Topological Polar Surface Area (TPSA): 331.00 Ų
• XlogP: 3.30

Synonyms

• Procyanidin trimer T2
• SCHEMBL1700872
• SCHEMBL9999841
• CHEBI:181036
• DTXSID401341558
• AKOS037514799
• FT-0775636
• 2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

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	99.52%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.15%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	96.88%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.80%	96.09%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.59%	96.12%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.66%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.73%	99.15%
CHEMBL2535	P11166	Glucose transporter	86.62%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.92%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL3194	P02766	Transthyretin	83.39%	90.71%
CHEMBL236	P41143	Delta opioid receptor	82.54%	99.35%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.46%	94.45%

Plants that contains it

• Aesculus hippocastanum
• Areca catechu
• Camellia reticulata
• Cinchona pubescens
• Cinnamomum sieboldii
• Coleogyne ramosissima
• Crataegus monogyna
• Crataegus sinaica
• Dioscorea cirrhosa
• Guazuma ulmifolia
• Kandelia candel
• Lotus corniculatus
• Malus pumila
• Nelia pillansii
• Paullinia cupana
• Pinus sylvestris
• Potentilla longifolia
• Pseudotsuga menziesii
• Quercus miyagii
• Rumex acetosa
• Salix sieboldiana
• Theobroma cacao
• Thujopsis dolabrata
• Trichilia catigua

Cross-Links

• PubChem: 13751990
• LOTUS: LTS0226053
• wikiData: Q105168956