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


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
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


There are no found synonyms.

2D Structure

2D Structure of 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

3D Structure


ADMET Properties (via admetSAR 2)

Target Value Probability (raw) Probability (%)
No predicted properties yet!



Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Carapichea ipecacuanha


PubChem 163186331
LOTUS LTS0075352
wikiData Q104919879