(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 9ab1dc1b-c552-4b6f-92ef-a366d0b4a9f9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCC(C2(C1C(C(CC2)C(C)(C)O)OC3C(C(C(C(O3)COC4C(C(C(C(O4)CO)O)O)O)O)O)O)CO)O)O
• SMILES (Isomeric): C[C@@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O
• InChI: InChI=1S/C27H48O15/c1-25(2,37)11-4-7-27(10-29)14(30)5-6-26(3,38)22(27)21(11)42-24-20(36)18(34)16(32)13(41-24)9-39-23-19(35)17(33)15(31)12(8-28)40-23/h11-24,28-38H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,26+,27+/m1/s1
• InChI Key: MGSRGGLQSUEKBX-OIFIDTGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈O₁₅
• Molecular Weight: 612.70 g/mol
• Exact Mass: 612.29932082 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: -3.80

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	98.77%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.45%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.80%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.09%	96.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	90.74%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.78%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.07%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.81%	93.04%
CHEMBL2996	Q05655	Protein kinase C delta	86.54%	97.79%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.82%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.00%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.97%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.10%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.00%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.34%	96.21%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.17%	97.14%
CHEMBL1871	P10275	Androgen Receptor	82.05%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.40%	89.05%

Plants that contains it

• Dictamnus dasycarpus

Cross-Links

• PubChem: 162943186
• LOTUS: LTS0133573
• wikiData: Q105163563