2-[2-[4,5-Dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: d1256c8e-8004-4435-8262-abdcfc7724a5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H74O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-41-38(35(52)32(49)28(16-46)58-41)61-42-39(36(53)33(50)29(17-47)59-42)60-40-37(54)34(51)31(48)21(3)56-40/h19-42,46-54H,6-18H2,1-5H3
• InChI Key: ORUHTOWUUFYULF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₇
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 0.29
• H-Bond Acceptor: 17
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5917	59.17%
Caco-2	-	0.8876	88.76%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.6898	68.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9199	91.99%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5750	57.50%
BSEP inhibitior	+	0.6264	62.64%
P-glycoprotein inhibitior	+	0.7288	72.88%
P-glycoprotein substrate	-	0.7268	72.68%
CYP3A4 substrate	+	0.7419	74.19%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9611	96.11%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.8819	88.19%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9089	90.89%
CYP2C8 inhibition	+	0.6230	62.30%
CYP inhibitory promiscuity	-	0.9291	92.91%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6271	62.71%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9126	91.26%
Skin irritation	-	0.7119	71.19%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.8054	80.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7715	77.15%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.9375	93.75%
skin sensitisation	-	0.9466	94.66%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	-	0.8021	80.21%
Acute Oral Toxicity (c)	I	0.7761	77.61%
Estrogen receptor binding	+	0.8068	80.68%
Androgen receptor binding	+	0.6756	67.56%
Thyroid receptor binding	-	0.6215	62.15%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6456	64.56%
PPAR gamma	+	0.7127	71.27%
Honey bee toxicity	-	0.5298	52.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8210	82.10%

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	97.96%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.33%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	94.72%	98.10%
CHEMBL233	P35372	Mu opioid receptor	93.63%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.64%	97.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.61%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.39%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.90%	95.50%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.87%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.84%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.58%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.55%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	88.90%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.90%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.63%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.47%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	86.45%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.43%	97.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	85.81%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.62%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.65%	93.10%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.63%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.72%	98.05%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.28%	98.99%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.25%	95.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.80%	96.77%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	81.47%	96.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.88%	86.92%

Plants that contains it

• Smilax aspera

Cross-Links

• PubChem: 162989155
• LOTUS: LTS0250829
• wikiData: Q105198456