[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2R)-2-hydroxybutanoate

Details

• Internal ID: d7f67ee5-a8ae-4b33-a475-5a346b8a53f3
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18R,19R)-18,19-dihydroxy-5',7,9,13-tetramethyl-15-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2R)-2-hydroxybutanoate
• SMILES (Canonical): CCC(C(=O)OC1CC2(C(CC3C(C2(CC1OC4C(C(C(C(O4)CO)O)O)O)C)CCC5(C3CC6C5C(C7(O6)CCC(CO7)C)C)C)O)O)O
• SMILES (Isomeric): CC[C@H](C(=O)O[C@@H]1C[C@@]2([C@@H](C[C@@H]3[C@@H]([C@]2(C[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)CC[C@]5([C@H]3C[C@H]6[C@@H]5[C@@H]([C@]7(O6)CC[C@H](CO7)C)C)C)O)O)O
• InChI: InChI=1S/C37H60O13/c1-6-22(39)32(44)47-25-14-36(45)27(40)11-19-20(35(36,5)13-24(25)48-33-31(43)30(42)29(41)26(15-38)49-33)8-9-34(4)21(19)12-23-28(34)18(3)37(50-23)10-7-17(2)16-46-37/h17-31,33,38-43,45H,6-16H2,1-5H3/t17-,18+,19-,20+,21+,22-,23+,24-,25-,26-,27-,28+,29-,30+,31-,33-,34+,35-,36+,37-/m1/s1
• InChI Key: SQOIMYLIMNRUHZ-MPNCXHPSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₆₀O₁₃
• Molecular Weight: 712.90 g/mol
• Exact Mass: 712.40339196 g/mol
• Topological Polar Surface Area (TPSA): 205.00 Ų
• XlogP: 2.40

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	98.76%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.34%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.98%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.06%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	96.76%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.50%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.40%	92.86%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.19%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	93.85%	92.50%
CHEMBL204	P00734	Thrombin	93.66%	96.01%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.59%	96.21%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.44%	98.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.90%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.82%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.58%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.57%	96.77%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.56%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	89.51%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.11%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.89%	86.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.97%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.87%	95.93%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.77%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.72%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	85.69%	82.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.47%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.10%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.05%	95.89%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.19%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	83.73%	98.10%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.52%	97.31%
CHEMBL1075317	P61964	WD repeat-containing protein 5	82.96%	96.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.53%	92.62%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.42%	87.38%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.24%	92.32%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	82.18%	99.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.12%	92.78%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.94%	100.00%
CHEMBL2581	P07339	Cathepsin D	81.59%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.46%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.21%	100.00%
CHEMBL5028	O14672	ADAM10	81.15%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.98%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.92%	96.90%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.66%	96.47%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.50%	96.37%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.49%	97.28%

Plants that contains it

• Allium karataviense

Cross-Links

• PubChem: 163024954
• LOTUS: LTS0246674
• wikiData: Q105258281