(2R,3R,4R)-4-[(1R,2S)-3-[(2S,3S,4S,5R)-1-carboxy-2,4,5,6-tetrahydroxyhexan-3-yl]oxycarbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-[(1S)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Details

• Internal ID: 7c80d064-83ae-418e-b7c2-a5da731357eb
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: (2R,3R,4R)-4-[(1R,2S)-3-[(2S,3S,4S,5R)-1-carboxy-2,4,5,6-tetrahydroxyhexan-3-yl]oxycarbonyl-1-(3,4-dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2-carbonyl]oxy-2-[(1S)-1,2-dihydroxyethyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3,4-dihydro-2H-pyran-6-carboxylic acid
• SMILES (Canonical): C1=CC(=C(C=C1C=CC(=O)OC2C(C=C(OC2C(CO)O)C(=O)O)OC(=O)C3C(C4=CC(=C(C=C4C=C3C(=O)OC(C(CC(=O)O)O)C(C(CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2[C@@H](C=C(O[C@@H]2[C@H](CO)O)C(=O)O)OC(=O)[C@H]3[C@@H](C4=CC(=C(C=C4C=C3C(=O)O[C@@H]([C@H](CC(=O)O)O)[C@H]([C@@H](CO)O)O)O)O)C5=CC(=C(C=C5)O)O)O)O
• InChI: InChI=1S/C42H42O23/c43-14-28(52)36(57)37(27(51)12-32(54)55)65-41(60)20-8-18-10-25(49)26(50)11-19(18)34(17-3-5-22(46)24(48)9-17)35(20)42(61)63-30-13-31(40(58)59)62-38(29(53)15-44)39(30)64-33(56)6-2-16-1-4-21(45)23(47)7-16/h1-11,13,27-30,34-39,43-53,57H,12,14-15H2,(H,54,55)(H,58,59)/b6-2+/t27-,28+,29-,30+,34+,35+,36-,37-,38+,39+/m0/s1
• InChI Key: MKLCPDMXKJGRLV-WZUZHUTHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₂O₂₃
• Molecular Weight: 914.80 g/mol
• Exact Mass: 914.21168758 g/mol
• Topological Polar Surface Area (TPSA): 406.00 Ų
• XlogP: -0.80

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	99.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.43%	96.09%
CHEMBL3194	P02766	Transthyretin	96.59%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	96.57%	90.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.11%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.19%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.92%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.98%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.86%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.50%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.03%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.89%	86.92%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.75%	83.00%
CHEMBL2581	P07339	Cathepsin D	88.66%	98.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	86.18%	94.97%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.79%	85.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.53%	96.37%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.16%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.74%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.61%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.05%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.14%	97.28%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.42%	93.56%

Plants that contains it

• Bazzania trilobata

Cross-Links

• PubChem: 163017420
• LOTUS: LTS0071926
• wikiData: Q105166061