[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate

Details

• Internal ID: b14c375f-3035-4085-821e-6671ac6ce673
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(=O)C(C8CCC7(C6(CC5)C)C)(C)CO)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(=O)C(C8CCC7(C6(CC5)C)C)(C)CO)C)(C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H76O18/c1-22-30(52)32(54)35(57)40(62-22)65-38-25(19-49)63-39(37(59)34(38)56)61-20-26-31(53)33(55)36(58)41(64-26)66-42(60)48-16-14-43(2,3)18-24(48)23-8-9-28-44(4)12-11-29(51)45(5,21-50)27(44)10-13-47(28,7)46(23,6)15-17-48/h8,22,24-28,30-41,49-50,52-59H,9-21H2,1-7H3
• InChI Key: SBLKYMYNIMEMGY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₈
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.50316557 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 0.90

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	99.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.68%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.28%	96.77%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.41%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.47%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.36%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.05%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.23%	92.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.16%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.10%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.64%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	82.93%	92.98%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.40%	83.57%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.29%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	82.13%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.81%	93.04%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.33%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.05%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.97%	96.61%

Plants that contains it

• Eleutherococcus japonicus

Cross-Links

• PubChem: 85194311
• LOTUS: LTS0222061
• wikiData: Q105249532