(2S,3R,4S,5S,6R)-2-[[(1R,2S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-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-methyl-3,7,8-trioxabicyclo[4.2.0]octan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: abda6230-8fce-48ad-b7e4-1217ce8dfec4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(1R,2S,4S,5S,6R)-2-[(2R,3R,4S,5S,6R)-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-methyl-3,7,8-trioxabicyclo[4.2.0]octan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C45H72O17/c1-19-8-13-45(53-18-19)20(2)30-27(60-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)55-41-37(34(51)32(49)29(17-47)57-41)59-42-39-38(61-62-39)36(21(3)54-42)58-40-35(52)33(50)31(48)28(16-46)56-40/h19-42,46-52H,6-18H2,1-5H3/t19?,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?/m0/s1
• InChI Key: YXLATKQWNNEACT-BCLFTQBOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₂O₁₇
• Molecular Weight: 885.00 g/mol
• Exact Mass: 884.47695082 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 17
• H-Bond Donor: 7
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5545	55.45%
Caco-2	-	0.8809	88.09%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.6144	61.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9074	90.74%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	+	0.6462	64.62%
P-glycoprotein inhibitior	+	0.7318	73.18%
P-glycoprotein substrate	-	0.5921	59.21%
CYP3A4 substrate	+	0.7471	74.71%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	-	0.9373	93.73%
CYP2C9 inhibition	-	0.8549	85.49%
CYP2C19 inhibition	-	0.8160	81.60%
CYP2D6 inhibition	-	0.9337	93.37%
CYP1A2 inhibition	-	0.8383	83.83%
CYP2C8 inhibition	+	0.6643	66.43%
CYP inhibitory promiscuity	-	0.9456	94.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5595	55.95%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9120	91.20%
Skin irritation	-	0.7225	72.25%
Skin corrosion	-	0.9354	93.54%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8109	81.09%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9100	91.00%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7960	79.60%
Acute Oral Toxicity (c)	I	0.4980	49.80%
Estrogen receptor binding	+	0.8097	80.97%
Androgen receptor binding	+	0.6778	67.78%
Thyroid receptor binding	-	0.5604	56.04%
Glucocorticoid receptor binding	-	0.4691	46.91%
Aromatase binding	+	0.6434	64.34%
PPAR gamma	+	0.7222	72.22%
Honey bee toxicity	-	0.5372	53.72%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8603	86.03%

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	96.41%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.30%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.49%	100.00%
CHEMBL233	P35372	Mu opioid receptor	93.18%	97.93%
CHEMBL237	P41145	Kappa opioid receptor	92.55%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	90.69%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.56%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.22%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.19%	92.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.67%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	89.57%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	88.28%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.56%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.55%	89.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.32%	96.61%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.80%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.79%	97.25%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	86.18%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.17%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	86.07%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.24%	89.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.06%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.46%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.41%	92.62%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.01%	93.10%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	81.66%	98.99%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.61%	96.77%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.05%	98.05%

Plants that contains it

• Rhus chinensis

Cross-Links

• PubChem: 11968844
• NPASS: NPC170138