2-[3,4-Dihydroxy-6-methyl-5-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: ee1352ed-9422-496e-8e29-a8cc1037db14
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[3,4-dihydroxy-6-methyl-5-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)48-34-20(3)47-35(33(46)31(34)44)50-36-32(45)30(43)29(42)27(17-41)49-36/h6,18-20,22-36,40-46H,7-17H2,1-5H3
• InChI Key: HDLBJRZDKPHKPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃NO₁₁
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.44011183 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 1.96
• H-Bond Acceptor: 12
• H-Bond Donor: 7
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8227	82.27%
Caco-2	-	0.8806	88.06%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5883	58.83%
OATP2B1 inhibitior	-	0.7313	73.13%
OATP1B1 inhibitior	+	0.8886	88.86%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7017	70.17%
P-glycoprotein inhibitior	+	0.6926	69.26%
P-glycoprotein substrate	+	0.5543	55.43%
CYP3A4 substrate	+	0.7383	73.83%
CYP2C9 substrate	-	0.8050	80.50%
CYP2D6 substrate	-	0.8283	82.83%
CYP3A4 inhibition	-	0.9497	94.97%
CYP2C9 inhibition	-	0.9216	92.16%
CYP2C19 inhibition	-	0.9213	92.13%
CYP2D6 inhibition	-	0.9346	93.46%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.7065	70.65%
CYP inhibitory promiscuity	-	0.8790	87.90%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4623	46.23%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.9228	92.28%
Skin irritation	-	0.6850	68.50%
Skin corrosion	-	0.9217	92.17%
Ames mutagenesis	-	0.8870	88.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7576	75.76%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.8978	89.78%
skin sensitisation	-	0.8526	85.26%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.8148	81.48%
Acute Oral Toxicity (c)	III	0.6991	69.91%
Estrogen receptor binding	+	0.8003	80.03%
Androgen receptor binding	+	0.6261	62.61%
Thyroid receptor binding	-	0.5912	59.12%
Glucocorticoid receptor binding	+	0.5970	59.70%
Aromatase binding	+	0.6770	67.70%
PPAR gamma	+	0.6938	69.38%
Honey bee toxicity	-	0.6540	65.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7285	72.85%

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	99.02%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	98.03%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.03%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.54%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.82%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.53%	89.05%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.41%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.83%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.37%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.59%	92.94%
CHEMBL2996	Q05655	Protein kinase C delta	87.50%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.54%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.89%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.54%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.46%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.28%	96.21%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.37%	96.67%

Plants that contains it

• Nicotiana plumbaginifolia

Cross-Links

• PubChem: 74029830
• LOTUS: LTS0008194
• wikiData: Q105026408