5-[2-Carboxy-3-[[6-carboxy-7-[2-(carboxymethyl)-4,5-dihydroxyoxan-3-yl]oxycarbonyl-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-5,6-dihydronaphthalen-1-yl]oxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid

Details

• Internal ID: 06296386-fa96-41d4-ac4e-ea08c472ed66
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: 5-[2-carboxy-3-[[6-carboxy-7-[2-(carboxymethyl)-4,5-dihydroxyoxan-3-yl]oxycarbonyl-5-(3,4-dihydroxyphenyl)-2,3-dihydroxy-5,6-dihydronaphthalen-1-yl]oxycarbonyl]-6,7-dihydroxy-1,2-dihydronaphthalen-1-yl]-6-oxopyran-2-carboxylic acid
• SMILES (Canonical): C1C(C(C(C(O1)CC(=O)O)OC(=O)C2=CC3=C(C(=C(C=C3C(C2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6C(C5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)CC(=O)O)OC(=O)C2=CC3=C(C(=C(C=C3C(C2C(=O)O)C4=CC(=C(C=C4)O)O)O)O)OC(=O)C5=CC6=CC(=C(C=C6C(C5C(=O)O)C7=CC=C(OC7=O)C(=O)O)O)O)O)O
• InChI: InChI=1S/C43H34O23/c44-21-3-1-13(6-22(21)45)30-17-10-25(48)34(52)36(18(17)8-20(32(30)39(56)57)43(62)66-37-28(11-29(50)51)63-12-26(49)35(37)53)65-42(61)19-5-14-7-23(46)24(47)9-16(14)31(33(19)40(58)59)15-2-4-27(38(54)55)64-41(15)60/h1-10,26,28,30-33,35,37,44-49,52-53H,11-12H2,(H,50,51)(H,54,55)(H,56,57)(H,58,59)
• InChI Key: GSMCLAJTTONFTH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₃₄O₂₃
• Molecular Weight: 918.70 g/mol
• Exact Mass: 918.14908733 g/mol
• Topological Polar Surface Area (TPSA): 399.00 Ų
• XlogP: 0.70

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	99.83%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.12%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.88%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.36%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.47%	95.17%
CHEMBL3194	P02766	Transthyretin	92.40%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	92.12%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.29%	95.89%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.57%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	89.11%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.53%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.21%	85.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.36%	91.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.29%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.00%	90.24%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	84.33%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.20%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.18%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.92%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.85%	95.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.22%	96.37%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.52%	83.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.25%	89.44%

Plants that contains it

• Bazzania trilobata

Cross-Links

• PubChem: 163009295
• LOTUS: LTS0132037
• wikiData: Q105017336