[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a,14b-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 106d6c87-c9ae-421e-a44f-e16a07b4670c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6bR,8aR,10R,12aR,14bS)-10-hydroxy-2,2,6b,9,9,12a,14b-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC6=C(C4(CC(CC5)(C)C)C)CCC7C6(CCC8C7(CCC(C8(C)C)O)C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CCC6=C([C@@]4(CC(CC5)(C)C)C)CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@H](C8(C)C)O)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C48H78O17/c1-22-30(51)32(53)35(56)40(61-22)64-38-25(19-49)62-39(37(58)34(38)55)60-20-26-31(52)33(54)36(57)41(63-26)65-42(59)48-16-11-23-24(47(48,8)21-43(2,3)17-18-48)9-10-28-45(23,6)14-12-27-44(4,5)29(50)13-15-46(27,28)7/h22,25-41,49-58H,9-21H2,1-8H3/t22-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34+,35+,36+,37+,38+,39+,40+,41-,45-,46-,47-,48-/m0/s1
• InChI Key: XIEWQGCDXOYOIW-XQOFKMJVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₁₇
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.52390102 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 1.60

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	97.99%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.88%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	90.79%	95.93%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.44%	89.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	90.02%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.97%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.40%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.23%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.84%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.12%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	83.92%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	83.24%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL5028	O14672	ADAM10	82.83%	97.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.98%	92.32%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.67%	89.67%
CHEMBL233	P35372	Mu opioid receptor	80.36%	97.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.34%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.34%	100.00%

Plants that contains it

• Heptapleurum bodinieri

Cross-Links

• PubChem: 163089956
• LOTUS: LTS0190045
• wikiData: Q105328438