2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: f6764d45-2713-489e-ae84-540eb573e313
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[5-[[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)57)43(68)77-40-39-26(10-73-46(71)14-7-22(54)32(60)35(63)27(14)28-15(47(72)76-39)8-23(55)33(61)36(28)64)75-48(41(40)78-44(69)12-3-19(51)30(58)20(52)4-12)79-45(70)13-5-21(53)31(59)25(6-13)74-38-16(42(66)67)9-24(56)34(62)37(38)65/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1
• InChI Key: JYGFZLCXGAQJNW-DQLQDYHGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₄O₃₁
• Molecular Weight: 1106.80 g/mol
• Exact Mass: 1106.10840428 g/mol
• Topological Polar Surface Area (TPSA): 531.00 Ų
• XlogP: 2.70

Synonyms

There are no found synonyms.

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	97.30%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.93%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.76%	91.49%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	94.57%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.38%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.26%	95.17%
CHEMBL3194	P02766	Transthyretin	92.98%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.42%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.48%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.65%	83.57%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.61%	97.21%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.47%	96.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.88%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.25%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.08%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.91%	85.14%
CHEMBL2581	P07339	Cathepsin D	82.45%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.33%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.18%	91.19%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.17%	95.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.97%	89.34%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%

Plants that contains it

• Coriaria japonica

Cross-Links

• PubChem: 16185759
• LOTUS: LTS0223064
• wikiData: Q105136987