methyl (2R,3S,4S)-3-ethenyl-4-[2-[(1S)-1-[[(2R,3S,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate

Details

• Internal ID: b4ce7a00-3a68-4eec-9eb8-e5d401d7b81b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (2R,3S,4S)-3-ethenyl-4-[2-[(1S)-1-[[(2R,3S,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethyl]-2-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C(C1CCN2CCC3=C(C2CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)NC6=CC=CC=C36)C=C)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@@H]([C@H]([C@@H]1CCN2CCC3=C([C@@H]2C[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)NC6=CC=CC=C36)C=C)O[C@H]7[C@H]([C@@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C44H58N2O18/c1-5-20-22(26(39(55)57-3)18-59-41(20)63-43-37(53)35(51)33(49)30(16-47)61-43)11-13-46-14-12-24-23-9-7-8-10-28(23)45-32(24)29(46)15-25-21(6-2)42(60-19-27(25)40(56)58-4)64-44-38(54)36(52)34(50)31(17-48)62-44/h5-10,18-22,25,29-31,33-38,41-45,47-54H,1-2,11-17H2,3-4H3/t20-,21-,22-,25-,29-,30+,31+,33+,34+,35+,36-,37-,38-,41+,42+,43-,44-/m0/s1
• InChI Key: LQIRTDPVBLPFPL-LORAGAMVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₅₈N₂O₁₈
• Molecular Weight: 902.90 g/mol
• Exact Mass: 902.36846301 g/mol
• Topological Polar Surface Area (TPSA): 289.00 Ų
• XlogP: 0.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.96%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	91.69%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.85%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	89.94%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.27%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.80%	94.45%
CHEMBL4208	P20618	Proteasome component C5	85.70%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.49%	85.14%
CHEMBL5028	O14672	ADAM10	83.88%	97.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.69%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.87%	86.33%

Plants that contains it

• Psychotria bahiensis

Cross-Links

• PubChem: 163094487
• LOTUS: LTS0072713
• wikiData: Q105155570