2-[4,5-Dihydroxy-2-[[3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e0a1fd24-5ff2-4ba6-9145-615d1d8143d1
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-2-[[3-hydroxy-6-methoxy-7,9,13-trimethyl-6-(3-methylbutyl)-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC
• SMILES (Isomeric): CC1C2C(C(C3C2(CCC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)O)OC1(CCC(C)C)OC
• InChI: InChI=1S/C40H68O14/c1-18(2)9-14-40(49-6)19(3)26-34(54-40)30(45)27-22-8-7-20-15-21(10-12-38(20,4)23(22)11-13-39(26,27)5)50-37-35(32(47)29(44)25(17-42)52-37)53-36-33(48)31(46)28(43)24(16-41)51-36/h18-37,41-48H,7-17H2,1-6H3
• InChI Key: IHMGCJXHLUVQOY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₆₈O₁₄
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.46090684 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 3.10

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	98.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.71%	91.11%
CHEMBL237	P41145	Kappa opioid receptor	96.64%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.04%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.28%	98.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.97%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.42%	96.61%
CHEMBL233	P35372	Mu opioid receptor	90.43%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.37%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.83%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.75%	95.58%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.99%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.43%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	88.28%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.02%	96.47%
CHEMBL1871	P10275	Androgen Receptor	86.65%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.39%	92.86%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.60%	95.36%
CHEMBL4581	P52732	Kinesin-like protein 1	85.39%	93.18%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	83.74%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.41%	93.56%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.21%	97.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.98%	97.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.56%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.39%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.21%	96.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.11%	98.46%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.66%	97.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.44%	96.77%

Plants that contains it

• Anemarrhena asphodeloides

Cross-Links

• PubChem: 9853692
• LOTUS: LTS0090427
• wikiData: Q105113125