3-[6-[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid

Details

• Internal ID: 8c9e004a-4883-4abe-9af7-35962a8d260f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3-[6-[(1S,2R)-1-[(10R,11R)-3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]-3-oxo-1-(3,4,5-trihydroxybenzoyl)oxypropan-2-yl]oxycarbonyl-2,3,4-trihydroxyphenoxy]-4,5-dihydroxybenzoic acid
• SMILES (Canonical): C1C(C(OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C(C(C=O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
• SMILES (Isomeric): C1[C@H]([C@@H](OC(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)[C@@H]([C@H](C=O)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O
• InChI: InChI=1S/C41H30O27/c42-8-23(66-41(63)14-7-20(48)30(54)33(57)34(14)65-22-4-10(37(58)59)1-17(45)27(22)51)36(68-38(60)11-2-15(43)26(50)16(44)3-11)35-21(49)9-64-39(61)12-5-18(46)28(52)31(55)24(12)25-13(40(62)67-35)6-19(47)29(53)32(25)56/h1-8,21,23,35-36,43-57H,9H2,(H,58,59)/t21-,23+,35-,36-/m1/s1
• InChI Key: MRVGGLFDCQXIGK-WNACCAFQSA-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): 472.00 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	98.38%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.01%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.84%	95.56%
CHEMBL3194	P02766	Transthyretin	94.71%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.98%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.87%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.70%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.27%	97.21%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.08%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.64%	95.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.17%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.10%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.67%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.26%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.81%	94.73%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.58%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	87.55%	91.19%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.45%	93.40%
CHEMBL4208	P20618	Proteasome component C5	87.31%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.14%	93.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.82%	95.64%
CHEMBL2535	P11166	Glucose transporter	85.62%	98.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.56%	98.75%
CHEMBL3891	P07384	Calpain 1	84.66%	93.04%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.19%	95.71%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	82.23%	87.67%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.84%	94.42%
CHEMBL4530	P00488	Coagulation factor XIII	81.42%	96.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.78%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163105093
• LOTUS: LTS0208503
• wikiData: Q105170954