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

Details

• Internal ID: f397b18d-9c32-4315-a040-1ff93d585440
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: methyl (2S,3R,4S)-4-[[(2R,4aR,6R,7R,8R,8aS)-6-[(R)-cyano-(3-hydroxy-4-methoxyphenyl)methoxy]-7,8-dihydroxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]methyl]-3-ethenyl-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=C(C=C1)C(C#N)OC2C(C(C3C(O2)COC(O3)CC4C(C(OC=C4C(=O)OC)OC5C(C(C(C(O5)CO)O)O)O)C=C)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@H](O3)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)O)O
• InChI: InChI=1S/C32H41NO17/c1-4-14-15(16(29(41)43-3)11-45-30(14)50-32-26(39)24(37)23(36)20(10-34)47-32)8-22-44-12-21-28(49-22)25(38)27(40)31(48-21)46-19(9-33)13-5-6-18(42-2)17(35)7-13/h4-7,11,14-15,19-28,30-32,34-40H,1,8,10,12H2,2-3H3/t14-,15+,19+,20-,21-,22-,23-,24+,25-,26-,27-,28-,30+,31-,32+/m1/s1
• InChI Key: QWMIJIWMXKYKPY-UHZDNECYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₁NO₁₇
• Molecular Weight: 711.70 g/mol
• Exact Mass: 711.23744884 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -1.40

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	98.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.69%	96.00%
CHEMBL220	P22303	Acetylcholinesterase	94.54%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.75%	86.92%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.14%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.43%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.32%	91.49%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.24%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	88.22%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.95%	86.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.10%	82.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.59%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.41%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.29%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.23%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.73%	95.89%
CHEMBL5028	O14672	ADAM10	84.33%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.98%	94.45%
CHEMBL2535	P11166	Glucose transporter	83.92%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.30%	89.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.06%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.80%	93.65%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	82.24%	90.24%

Plants that contains it

• Hydrangea macrophylla

Cross-Links

• PubChem: 162911034
• LOTUS: LTS0129182
• wikiData: Q105229274