2-[6-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 62a883ba-2ea0-4efd-8f47-b55aefa0eec6
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[6-[[(1R,19R,21S,22R,23R)-6,7,8,11,12,13,22-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxycarbonyl]-2,3,4-trihydroxyphenyl]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O)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)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C41H30O27/c42-13-1-8(2-14(43)24(13)48)37(60)68-41-33(57)35-34(66-39(62)11-5-17(46)27(51)31(55)22(11)20-9(36(58)59)3-15(44)25(49)29(20)53)19(65-41)7-64-38(61)10-4-16(45)26(50)30(54)21(10)23-12(40(63)67-35)6-18(47)28(52)32(23)56/h1-6,19,33-35,41-57H,7H2,(H,58,59)/t19-,33-,34-,35-,41+/m1/s1
• InChI Key: OPGOQMMYBSLCLK-YLONXCKZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₇
• Molecular Weight: 954.70 g/mol
• Exact Mass: 954.09744568 g/mol
• Topological Polar Surface Area (TPSA): 475.00 Ų
• XlogP: 1.30

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	98.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.28%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.05%	98.95%
CHEMBL3194	P02766	Transthyretin	92.18%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.08%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.28%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.93%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.58%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.54%	99.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.73%	96.38%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	87.59%	95.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.79%	86.33%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.24%	96.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.77%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.62%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.38%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.01%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.97%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.89%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.57%	99.15%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.46%	89.34%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.43%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.21%	95.50%

Plants that contains it

• Geranium thunbergii
• Glycine max

Cross-Links

• PubChem: 23258819
• LOTUS: LTS0095812
• wikiData: Q105280822