methyl (1S,4aS,6S,7R,7aS)-1-[[(2R,4aR,6S,7R,8R,8aS)-2-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

Details

• Internal ID: 9e5de3cb-2d36-4f83-9d76-e03d7f774658
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (1S,4aS,6S,7R,7aS)-1-[[(2R,4aR,6S,7R,8R,8aS)-2-[[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]methyl]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-6-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): CC1C(CC2C1C(OC=C2C(=O)OC)OC3C(C(C4C(O3)COC(O4)CC5C(C(OC=C5C(=O)OC)OC6C(C(C(C(O6)CO)O)O)O)C=C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@H]4[C@H](O3)CO[C@H](O4)C[C@H]5[C@H]([C@@H](OC=C5C(=O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=C)O)O)O
• InChI: InChI=1S/C34H48O19/c1-5-13-14(16(29(42)44-3)9-47-31(13)52-33-26(40)24(38)23(37)19(8-35)49-33)7-21-46-11-20-28(51-21)25(39)27(41)34(50-20)53-32-22-12(2)18(36)6-15(22)17(10-48-32)30(43)45-4/h5,9-10,12-15,18-28,31-41H,1,6-8,11H2,2-4H3/t12-,13+,14-,15+,18-,19+,20+,21+,22+,23+,24-,25+,26+,27+,28+,31-,32-,33-,34-/m0/s1
• InChI Key: NQBFKEUBLNKXCW-ITDFQCPQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₁₉
• Molecular Weight: 760.70 g/mol
• Exact Mass: 760.27897930 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -1.80

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	97.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.68%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	95.16%	86.92%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.58%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	92.21%	94.73%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.39%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.70%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.33%	97.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.10%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.66%	90.71%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.29%	95.83%
CHEMBL4208	P20618	Proteasome component C5	85.87%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.08%	99.17%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.01%	97.53%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.87%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.78%	91.07%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.72%	85.14%
CHEMBL2581	P07339	Cathepsin D	80.35%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	80.19%	94.45%

Plants that contains it

• Lonicera caerulea

Cross-Links

• PubChem: 101921659
• LOTUS: LTS0014025
• wikiData: Q105183671