methyl 4-[(2-acetyl-4,6,7-trihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

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Internal ID f2d0cd0c-5677-4c38-a316-18f48cfdcde5
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name methyl 4-[(2-acetyl-4,6,7-trihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
SMILES (Canonical) CC(=O)N1CC(C2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O)O
SMILES (Isomeric) CC(=O)N1CC(C2=CC(=C(C=C2C1CC3C(C(OC=C3C(=O)OC)OC4C(C(C(C(O4)CO)O)O)O)C=C)O)O)O
InChI InChI=1S/C27H35NO13/c1-4-12-13(5-17-14-6-18(31)19(32)7-15(14)20(33)8-28(17)11(2)30)16(25(37)38-3)10-39-26(12)41-27-24(36)23(35)22(34)21(9-29)40-27/h4,6-7,10,12-13,17,20-24,26-27,29,31-36H,1,5,8-9H2,2-3H3
InChI Key IZNGUQUMRJUVTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H35NO13
Molecular Weight 581.60 g/mol
Exact Mass 581.21084017 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP -1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[(2-acetyl-4,6,7-trihydroxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-3-ethenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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 99.03% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.29% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.23% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.92% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.61% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 88.24% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.94% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.47% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.22% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.98% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.54% 94.73%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.36% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.26% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.46% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.31% 95.89%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.34% 97.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.31% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.51% 92.50%

Plants that contains it

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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

Cross-Links

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PubChem 20979871
LOTUS LTS0095016
wikiData Q105123318