(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

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Details

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Internal ID	41383a78-9fa0-4be4-827a-9401a14e82f0
Taxonomy	Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name	(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6R)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13R,15R,16R,18S,19R)-15,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical)	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CC(C(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
SMILES (Isomeric)	C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)C)O)C)C)OC1
InChI	InChI=1S/C50H82O24/c1-18-5-8-50(66-16-18)19(2)32-28(74-50)10-22-20-9-24(54)23-11-27(25(55)12-49(23,4)21(20)6-7-48(22,32)3)67-45-40(64)37(61)41(31(15-53)70-45)71-47-43(73-46-39(63)36(60)34(58)29(13-51)68-46)42(35(59)30(14-52)69-47)72-44-38(62)33(57)26(56)17-65-44/h18-47,51-64H,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-,40-,41+,42+,43-,44+,45-,46+,47+,48+,49-,50-/m1/s1
InChI Key	REIZDYUGEPBIJP-UFFXEOIKSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₀H₈₂O₂₄
Molecular Weight	1067.20 g/mol
Exact Mass	1066.51960348 g/mol
Topological Polar Surface Area (TPSA)	376.00 Å²
XlogP	-2.70

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL218	P21554	Cannabinoid CB1 receptor	98.13%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.54%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.48%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.22%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	93.35%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.64%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.51%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.64%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	90.54%	98.10%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.75%	97.86%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.46%	96.77%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.26%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	88.23%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.75%	95.58%
CHEMBL233	P35372	Mu opioid receptor	86.91%	97.93%
CHEMBL204	P00734	Thrombin	86.80%	96.01%
CHEMBL259	P32245	Melanocortin receptor 4	85.79%	95.38%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.52%	97.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.30%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.02%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.65%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.67%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.44%	95.89%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.36%	99.17%
CHEMBL206	P03372	Estrogen receptor alpha	81.83%	97.64%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.64%	96.67%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.56%	97.29%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.08%	93.04%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.98%	95.83%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	80.40%	89.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.01%	90.17%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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