2-[3-Hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: ff66c9ba-da85-46be-8703-af825ea7fc48
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-yl)oxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-4-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)NC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C43H71NO15/c1-19-7-12-43(44-15-19)20(2)30-28(59-43)14-25-23-6-5-21-13-22(8-10-41(21,3)24(23)9-11-42(25,30)4)55-40-37(58-39-35(52)32(49)27(47)18-54-39)36(33(50)29(16-45)56-40)57-38-34(51)31(48)26(46)17-53-38/h19-40,44-52H,5-18H2,1-4H3
• InChI Key: DTLKWZKUAHYQGX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₁NO₁₅
• Molecular Weight: 842.00 g/mol
• Exact Mass: 841.48237056 g/mol
• Topological Polar Surface Area (TPSA): 238.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 0.12
• H-Bond Acceptor: 16
• H-Bond Donor: 9
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5898	58.98%
Caco-2	-	0.8818	88.18%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4445	44.45%
OATP2B1 inhibitior	-	0.8666	86.66%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.5390	53.90%
P-glycoprotein inhibitior	+	0.7137	71.37%
P-glycoprotein substrate	+	0.5121	51.21%
CYP3A4 substrate	+	0.7459	74.59%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9579	95.79%
CYP2C9 inhibition	-	0.9328	93.28%
CYP2C19 inhibition	-	0.9122	91.22%
CYP2D6 inhibition	-	0.9255	92.55%
CYP1A2 inhibition	-	0.9356	93.56%
CYP2C8 inhibition	+	0.6181	61.81%
CYP inhibitory promiscuity	-	0.8908	89.08%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5924	59.24%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9145	91.45%
Skin irritation	-	0.7295	72.95%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.7632	76.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7407	74.07%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	-	0.8375	83.75%
skin sensitisation	-	0.8782	87.82%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8379	83.79%
Acute Oral Toxicity (c)	III	0.5270	52.70%
Estrogen receptor binding	+	0.7952	79.52%
Androgen receptor binding	+	0.5376	53.76%
Thyroid receptor binding	-	0.6041	60.41%
Glucocorticoid receptor binding	-	0.5299	52.99%
Aromatase binding	+	0.6876	68.76%
PPAR gamma	+	0.6968	69.68%
Honey bee toxicity	-	0.6086	60.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.5848	58.48%

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	98.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.96%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL204	P00734	Thrombin	96.08%	96.01%
CHEMBL233	P35372	Mu opioid receptor	95.46%	97.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.91%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.60%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.26%	95.58%
CHEMBL237	P41145	Kappa opioid receptor	91.97%	98.10%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.76%	96.61%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.32%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.15%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.08%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.30%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.42%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	88.39%	95.93%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.25%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.70%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.68%	91.24%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	87.37%	97.31%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	87.37%	96.67%
CHEMBL4581	P52732	Kinesin-like protein 1	86.70%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	86.04%	97.79%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.54%	97.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.61%	97.86%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.97%	95.36%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.73%	92.86%
CHEMBL206	P03372	Estrogen receptor alpha	83.60%	97.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.06%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.43%	91.03%
CHEMBL4302	P08183	P-glycoprotein 1	81.96%	92.98%
CHEMBL5255	O00206	Toll-like receptor 4	81.69%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.94%	94.00%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.60%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.36%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.29%	95.83%

Plants that contains it

• Solanum polyadenium

Cross-Links

• PubChem: 162994592
• LOTUS: LTS0105601
• wikiData: Q104988857