methyl 3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: a1354202-9a67-4df8-807d-fdc27c1e23fb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl 3-ethenyl-4-(9H-pyrido[3,4-b]indol-1-ylmethyl)-2-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(=CO3)C(=O)OC)CC4=NC=CC5=C4NC6=CC=CC=C56)C=C)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3C(C(C(=CO3)C(=O)OC)CC4=NC=CC5=C4NC6=CC=CC=C56)C=C)O)O)O)O
• InChI: InChI=1S/C37H38N2O12/c1-4-20-23(16-26-31-22(13-14-38-26)21-7-5-6-8-25(21)39-31)24(35(45)47-3)17-49-36(20)51-37-34(44)33(43)32(42)29(50-37)18-48-30(41)12-10-19-9-11-27(40)28(15-19)46-2/h4-15,17,20,23,29,32-34,36-37,39-40,42-44H,1,16,18H2,2-3H3
• InChI Key: LWFNFQXOPUCHCN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₈N₂O₁₂
• Molecular Weight: 702.70 g/mol
• Exact Mass: 702.24247465 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 3.10

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
CHEMBL1951	P21397	Monoamine oxidase A	99.85%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.21%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.35%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.13%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.70%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.23%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.80%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.79%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	88.93%	92.98%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.79%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	88.79%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.00%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.58%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.09%	99.23%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.05%	92.29%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	86.88%	97.03%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	86.84%	98.21%
CHEMBL2535	P11166	Glucose transporter	86.16%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.79%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.64%	90.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.41%	95.83%
CHEMBL2581	P07339	Cathepsin D	81.61%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.51%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.18%	95.17%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.29%	96.00%

Plants that contains it

• Palicourea adusta

Cross-Links

• PubChem: 162915660
• LOTUS: LTS0076905
• wikiData: Q105158254