3-[(2S,3R,4S,5S)-3-[(3S,4R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3-methoxycarbonyl-3,4-dihydronaphthalene-2-carbonyl]oxy-4,5-dihydroxyoxan-2-yl]-2-hydroxypropanoic acid

Details

• Internal ID: d1984ddf-60d8-4d92-a2dc-61ad4b54962a
• Taxonomy: Lignans, neolignans and related compounds > Aryltetralin lignans
• IUPAC Name: 3-[(2S,3R,4S,5S)-3-[(3S,4R)-4-(3,4-dihydroxyphenyl)-6,7-dihydroxy-3-methoxycarbonyl-3,4-dihydronaphthalene-2-carbonyl]oxy-4,5-dihydroxyoxan-2-yl]-2-hydroxypropanoic acid
• SMILES (Canonical): COC(=O)C1C(C2=CC(=C(C=C2C=C1C(=O)OC3C(OCC(C3O)O)CC(C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
• SMILES (Isomeric): COC(=O)[C@H]1[C@@H](C2=CC(=C(C=C2C=C1C(=O)O[C@H]3[C@@H](OC[C@@H]([C@@H]3O)O)CC(C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O
• InChI: InChI=1S/C27H28O14/c1-39-27(38)22-13(26(37)41-24-20(8-18(32)25(35)36)40-9-19(33)23(24)34)4-11-6-16(30)17(31)7-12(11)21(22)10-2-3-14(28)15(29)5-10/h2-7,18-24,28-34H,8-9H2,1H3,(H,35,36)/t18?,19-,20-,21+,22+,23-,24-/m0/s1
• InChI Key: XFTWUVLRSOHQOH-OTDQYAMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₂₈O₁₄
• Molecular Weight: 576.50 g/mol
• Exact Mass: 576.14790556 g/mol
• Topological Polar Surface Area (TPSA): 241.00 Ų
• XlogP: 0.00

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	99.87%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.94%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.22%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.14%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.94%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.27%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.67%	99.15%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.19%	95.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.89%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	88.55%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.51%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.92%	97.28%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.68%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.44%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.40%	96.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.21%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.77%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.09%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.69%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.14%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.00%	89.67%
CHEMBL226	P30542	Adenosine A1 receptor	80.73%	95.93%
CHEMBL5028	O14672	ADAM10	80.71%	97.50%

Plants that contains it

• Bazzania trilobata

Cross-Links

• PubChem: 101421587
• LOTUS: LTS0072047
• wikiData: Q105327300