[7-Ethenyl-5,8a-dihydroxy-1,1,7-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-4a-yl]methyl 3-hydroxy-3-methylbutanoate

Details

• Internal ID: b9feb636-cb29-4e3d-88a7-4c4dcf2f80b7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [7-ethenyl-5,8a-dihydroxy-1,1,7-trimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-4a-yl]methyl 3-hydroxy-3-methylbutanoate
• SMILES (Canonical): CC1(CCCC2(C1CC(C3(C2C(CC(C3)(C)C=C)O)O)OC4C(C(C(C(O4)CO)O)O)O)COC(=O)CC(C)(C)O)C
• SMILES (Isomeric): CC1(CCCC2(C1CC(C3(C2C(CC(C3)(C)C=C)O)O)OC4C(C(C(C(O4)CO)O)O)O)COC(=O)CC(C)(C)O)C
• InChI: InChI=1S/C31H52O11/c1-7-29(6)12-17(33)25-30(16-40-21(34)13-28(4,5)38)10-8-9-27(2,3)19(30)11-20(31(25,39)15-29)42-26-24(37)23(36)22(35)18(14-32)41-26/h7,17-20,22-26,32-33,35-39H,1,8-16H2,2-6H3
• InChI Key: QYIUUYJMNTUPAA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₂O₁₁
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.35096247 g/mol
• Topological Polar Surface Area (TPSA): 186.00 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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.82%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	97.78%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.13%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.61%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	91.33%	82.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	89.51%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.12%	91.07%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.00%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.61%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.04%	96.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.37%	89.34%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.14%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.72%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.52%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	84.98%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.68%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.06%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.94%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	82.86%	95.93%
CHEMBL5028	O14672	ADAM10	82.38%	97.50%
CHEMBL233	P35372	Mu opioid receptor	81.91%	97.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.26%	89.50%
CHEMBL259	P32245	Melanocortin receptor 4	81.19%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.00%	94.73%

Plants that contains it

• Aster auriculatus

Cross-Links

• PubChem: 162992737
• LOTUS: LTS0126202
• wikiData: Q105230180