4'-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[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]-16,18,19-triol

Details

• Internal ID: 6307d3e9-d55d-41f5-b63e-92b21e482d05
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 4'-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5',7,9,13-tetramethyl-15-[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]-16,18,19-triol
• SMILES (Canonical): CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C(C5C(O2)CC6C5(CCC7C6CC(C8(C7(CC(C(C8)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)O)C)C
• SMILES (Isomeric): CC1COC2(CC1OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4)CO)O)O)O)C(C5C(O2)CC6C5(CCC7C6CC(C8(C7(CC(C(C8)O)OC9C(C(C(C(O9)CO)O)O)O)C)O)O)C)C
• InChI: InChI=1S/C45H74O22/c1-16-15-60-45(11-23(16)61-41-38(35(56)32(53)27(14-48)65-41)66-40-37(58)34(55)31(52)26(13-47)64-40)17(2)29-22(67-45)8-20-18-7-28(50)44(59)9-21(49)24(10-43(44,4)19(18)5-6-42(20,29)3)62-39-36(57)33(54)30(51)25(12-46)63-39/h16-41,46-59H,5-15H2,1-4H3
• InChI Key: LPKRWODJKKQGPU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₂₂
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.46717398 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -2.60

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
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.11%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.01%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.26%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.62%	97.25%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.39%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.39%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.09%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.77%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.09%	85.14%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.85%	92.86%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.74%	89.05%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.13%	95.58%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.89%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	88.66%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.57%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.52%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.17%	96.77%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.34%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	85.24%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.00%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.82%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.04%	92.94%
CHEMBL259	P32245	Melanocortin receptor 4	82.07%	95.38%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.06%	96.67%
CHEMBL1871	P10275	Androgen Receptor	81.79%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.59%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.70%	98.05%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.64%	96.90%
CHEMBL206	P03372	Estrogen receptor alpha	80.63%	97.64%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.55%	97.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.07%	89.00%

Plants that contains it

• Allium karataviense

Cross-Links

• PubChem: 85212357
• LOTUS: LTS0023332
• wikiData: Q105155218