methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-7-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: ee9c3e28-8816-4308-a254-2e0dcf91c334
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (2S,3R,4S)-3-ethenyl-4-[[(1R)-7-hydroxy-2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): COC1=C(C=C2C(N(CCC2=C1)C(=O)C=CC3=CC(=C(C=C3)O)OC)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)O
• SMILES (Isomeric): COC1=C(C=C2[C@H](N(CCC2=C1)C(=O)/C=C/C3=CC(=C(C=C3)O)OC)C[C@H]4[C@H]([C@@H](OC=C4C(=O)OC)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C=C)O
• InChI: InChI=1S/C36H43NO14/c1-5-20-22(23(34(45)48-4)17-49-35(20)51-36-33(44)32(43)31(42)29(16-38)50-36)14-24-21-15-26(40)28(47-3)13-19(21)10-11-37(24)30(41)9-7-18-6-8-25(39)27(12-18)46-2/h5-9,12-13,15,17,20,22,24,29,31-33,35-36,38-40,42-44H,1,10-11,14,16H2,2-4H3/b9-7+/t20-,22+,24-,29-,31-,32+,33-,35+,36+/m1/s1
• InChI Key: AVWLFUPXDFPXOR-NQDJLKGZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₃NO₁₄
• Molecular Weight: 713.70 g/mol
• Exact Mass: 713.26835505 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.70

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	99.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.02%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.03%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.96%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.75%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.21%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.93%	96.00%
CHEMBL2581	P07339	Cathepsin D	90.66%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.59%	94.45%
CHEMBL267	P12931	Tyrosine-protein kinase SRC	90.21%	95.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.94%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.87%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.62%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.83%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.69%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.75%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.89%	94.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.83%	89.50%
CHEMBL1951	P21397	Monoamine oxidase A	84.37%	91.49%
CHEMBL5028	O14672	ADAM10	84.28%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.13%	92.62%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.48%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.00%	92.94%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.45%	90.24%

Plants that contains it

• Carapichea ipecacuanha

Cross-Links

• PubChem: 163186331
• LOTUS: LTS0075352
• wikiData: Q104919879