Oenothein C

Details

• Internal ID: b71d4a27-e810-4468-ae4c-a93fbbe4a721
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC2C(C(OC(C2OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O)CO)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@@H]([C@H](OC([C@@H]2OC(=O)C3=CC(=C(C(=C3OC4=C(C5=C6C(=C4)C(=O)OC7=C6C(=CC(=C7O)O)C(=O)O5)O)O)O)O)O)CO)O
• InChI: InChI=1S/C34H24O22/c35-6-16-23(44)28(55-30(46)7-1-11(36)19(40)12(37)2-7)29(34(50)52-16)56-33(49)10-4-13(38)20(41)24(45)25(10)51-15-5-9-18-17-8(31(47)54-27(18)22(15)43)3-14(39)21(42)26(17)53-32(9)48/h1-5,16,23,28-29,34-45,50H,6H2/t16-,23-,28+,29-,34?/m1/s1
• InChI Key: UCTUGQCJSNXNNR-URKRHJQISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₄O₂₂
• Molecular Weight: 784.50 g/mol
• Exact Mass: 784.07592239 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 0.80

Synonyms

• CHEMBL2087576

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	99.72%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.35%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.17%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.09%	91.49%
CHEMBL3194	P02766	Transthyretin	94.13%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.74%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.20%	94.42%
CHEMBL2581	P07339	Cathepsin D	90.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.22%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.14%	96.21%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.83%	83.57%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.25%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.15%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.22%	95.71%
CHEMBL4530	P00488	Coagulation factor XIII	83.08%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.94%	86.92%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.98%	95.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.74%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.63%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.38%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.25%	95.83%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.44%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.17%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.02%	95.78%

Plants that contains it

• Cornus officinalis
• Oenothera glazioviana
• Oenothera laciniata
• Syzygium cumini

Cross-Links

• PubChem: 9962370
• LOTUS: LTS0070532
• wikiData: Q104397002