[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3S,4R,9R,10S,13R,15R)-15-hydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxan-2-yl]methyl acetate

Details

• Internal ID: be4ffbd0-c277-41b1-a1cb-52c4c7375938
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1S,3S,4R,9R,10S,13R,15R)-15-hydroxy-9-(hydroxymethyl)-5,5-dimethyl-14-methylidene-3-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxan-2-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2CC34CC(CCC3C5(C2C(CCC5)(C)C)CO)C(=C)C4O)O)O)O
• SMILES (Isomeric): CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2C[C@@]34C[C@@H](CC[C@H]3[C@]5([C@H]2C(CCC5)(C)C)CO)C(=C)[C@H]4O)O)O)O
• InChI: InChI=1S/C28H44O9/c1-14-16-6-7-19-27(13-29)9-5-8-26(3,4)23(27)17(11-28(19,10-16)24(14)34)36-25-22(33)21(32)20(31)18(37-25)12-35-15(2)30/h16-25,29,31-34H,1,5-13H2,2-4H3/t16-,17+,18-,19+,20-,21+,22-,23-,24-,25-,27-,28+/m1/s1
• InChI Key: SEJRUZWPYJTGAQ-NQOUUNLNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₉
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.29853298 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.30

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	98.56%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.22%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.16%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.97%	95.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.67%	96.38%
CHEMBL4040	P28482	MAP kinase ERK2	91.64%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.10%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.14%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.01%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.36%	96.61%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	86.52%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.41%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.89%	90.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.15%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.87%	94.33%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.11%	82.50%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.97%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.20%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.19%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.02%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.34%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

• Jungermannia infusca

Cross-Links

• PubChem: 14526975
• LOTUS: LTS0080984
• wikiData: Q105251229