[4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

Details

• Internal ID: 697c0a84-ddbf-4fd1-b828-ba245bdec534
• Taxonomy: Benzenoids > Naphthalenes > Phenylnaphthalenes
• IUPAC Name: [4-[6-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-4-oxo-1H-naphthalen-2-yl]phenyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C(=C(C=C4C3)O)C5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC2=CC=C(C=C2)C3=CC(=O)C4=C(C(=C(C=C4C3)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
• InChI: InChI=1S/C39H42O18/c1-52-23-9-16(10-24(53-2)30(23)45)3-8-27(44)54-20-6-4-17(5-7-20)18-11-19-13-22(43)29(33(48)28(19)21(42)12-18)37-38(35(50)32(47)25(14-40)55-37)57-39-36(51)34(49)31(46)26(15-41)56-39/h3-10,12-13,25-26,31-32,34-41,43,45-51H,11,14-15H2,1-2H3/b8-3+/t25-,26-,31-,32-,34+,35+,36-,37+,38-,39+/m1/s1
• InChI Key: RLUNZDBRDATPEN-ZPXCOTPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₂O₁₈
• Molecular Weight: 798.70 g/mol
• Exact Mass: 798.23711449 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.60

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	99.84%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.63%	86.33%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.95%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.51%	95.56%
CHEMBL2243	O00519	Anandamide amidohydrolase	94.17%	97.53%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.71%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.21%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.28%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.15%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.96%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.07%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	89.77%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.66%	92.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.03%	85.14%
CHEMBL4208	P20618	Proteasome component C5	86.86%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.04%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.84%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.66%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.52%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.99%	91.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.63%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.25%	100.00%

Plants that contains it

• Eutrema salsugineum

Cross-Links

• PubChem: 163189952
• LOTUS: LTS0181184
• wikiData: Q105240535