[(1R,2R,4S,5R,6S,10S)-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

Details

• Internal ID: 8acbbd26-78d9-43f9-9cc4-5f50a3ab1a20
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1R,2R,4S,5R,6S,10S)-6-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES (Canonical): CC(=CCCC(C)(C=C)O)C(=O)OC1C2C(O2)(C3C1(C=COC3OC4C(C(C(C(O4)CO)O)O)O)OC(=O)C(=CCCC(C)(C=C)O)C)C
• SMILES (Isomeric): C/C(=C\CC[C@@](C)(C=C)O)/C(=O)O[C@@H]1[C@H]2[C@](O2)([C@@H]3[C@]1(C=CO[C@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)/C(=C/CC[C@@](C)(C=C)O)/C)C
• InChI: InChI=1S/C35H50O14/c1-8-32(5,42)14-10-12-19(3)28(40)46-27-26-34(7,48-26)25-31(47-30-24(39)23(38)22(37)21(18-36)45-30)44-17-16-35(25,27)49-29(41)20(4)13-11-15-33(6,43)9-2/h8-9,12-13,16-17,21-27,30-31,36-39,42-43H,1-2,10-11,14-15,18H2,3-7H3/b19-12+,20-13+/t21-,22-,23+,24-,25-,26+,27-,30+,31+,32-,33-,34-,35+/m1/s1
• InChI Key: DLEDZPJSLRXIIO-GUGXBDAHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₁₄
• Molecular Weight: 694.80 g/mol
• Exact Mass: 694.32005626 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 1.20

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	98.10%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.52%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.68%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.11%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.06%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.50%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.08%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.74%	96.47%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.36%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.16%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.33%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.09%	97.36%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.10%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.08%	97.47%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.13%	97.28%

Plants that contains it

• Kickxia elatine

Cross-Links

• PubChem: 163023059
• LOTUS: LTS0216010
• wikiData: Q104984212