5-[3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one

Details

• Internal ID: 19cbff30-af86-4064-b706-c7c7c9ef399c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 5-[3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxyprop-1-en-2-yl]-6-ethenyl-3,6-dimethyl-4,5,7,7a-tetrahydro-1-benzofuran-2-one
• SMILES (Canonical): CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• SMILES (Isomeric): CC1=C2CC(C(CC2OC1=O)(C)C=C)C(=C)COC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O
• InChI: InChI=1S/C26H38O12/c1-5-25(4)7-16-14(13(3)22(32)37-16)6-15(25)12(2)8-34-23-20(30)19(29)18(28)17(38-23)9-35-24-21(31)26(33,10-27)11-36-24/h5,15-21,23-24,27-31,33H,1-2,6-11H2,3-4H3
• InChI Key: NYVXYMLUZXJHAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₁₂
• Molecular Weight: 542.60 g/mol
• Exact Mass: 542.23632664 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -1.10

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	97.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.21%	95.56%
CHEMBL220	P22303	Acetylcholinesterase	92.89%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.32%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	91.97%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	91.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.15%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	91.07%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.84%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.93%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.95%	97.36%
CHEMBL5957	P21589	5'-nucleotidase	87.50%	97.78%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.76%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.01%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.70%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	85.65%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.79%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.61%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.12%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	81.68%	91.49%
CHEMBL4302	P08183	P-glycoprotein 1	81.21%	92.98%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.15%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.35%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.05%	98.95%

Plants that contains it

• Sarcandra glabra

Cross-Links

• PubChem: 72984526
• LOTUS: LTS0168959
• wikiData: Q105187733