(2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9R,12S,13S,16S,18S)-2,5',7,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 11351827-a1f0-4112-a052-3d9ace157ecc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2S,3R,4S,5R,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9R,12S,13S,16S,18S)-2,5',7,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C4CCC5C(C4(CC3O2)C)CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@H]4CC[C@H]5[C@H]([C@@]4(C[C@@H]3O2)C)CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)C)C)OC1
• InChI: InChI=1S/C39H64O13/c1-18-9-12-39(47-17-18)19(2)28-24-8-7-22-23(38(24,4)14-25(28)52-39)6-5-20-13-21(10-11-37(20,22)3)48-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)26(15-40)49-35/h18-36,40-46H,5-17H2,1-4H3/t18-,19-,20-,21-,22-,23+,24+,25-,26+,27+,28-,29-,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
• InChI Key: IATIAUOAJIFOSI-XVTUODIHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₃
• Molecular Weight: 740.90 g/mol
• Exact Mass: 740.43469209 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 3.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.14%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.49%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.07%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.46%	95.93%
CHEMBL237	P41145	Kappa opioid receptor	94.34%	98.10%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.30%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.50%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.44%	96.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.07%	97.25%
CHEMBL233	P35372	Mu opioid receptor	91.76%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.76%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.75%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.74%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.86%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.82%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.35%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.17%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.53%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.44%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.14%	93.04%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.53%	98.99%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	82.50%	97.86%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.24%	97.31%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.19%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.63%	97.50%

Plants that contains it

• Asparagus oligoclonos
• Asparagus racemosus

Cross-Links

• PubChem: 163067719
• LOTUS: LTS0020624
• wikiData: Q105036278