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

Details

• Internal ID: 58e64997-054a-4ad6-af9a-4a1f36fed79b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[16-[3,4-dihydroxy-5-[5-hydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3'-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C56H92O28/c1-20-11-33(80-51-43(70)39(66)36(63)29(14-57)76-51)56(74-18-20)21(2)34-28(84-56)13-26-24-6-5-22-12-23(7-9-54(22,3)25(24)8-10-55(26,34)4)75-50-45(72)41(68)46(32(17-60)79-50)81-53-48(83-52-44(71)40(67)37(64)30(15-58)77-52)47(38(65)31(16-59)78-53)82-49-42(69)35(62)27(61)19-73-49/h20-53,57-72H,5-19H2,1-4H3
• InChI Key: NHXQDKBXCHZJKL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₂O₂₈
• Molecular Weight: 1213.30 g/mol
• Exact Mass: 1212.57751227 g/mol
• Topological Polar Surface Area (TPSA): 434.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -5.48
• H-Bond Acceptor: 28
• H-Bond Donor: 16
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8763	87.63%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.7379	73.79%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.5175	51.75%
CYP3A4 substrate	+	0.7573	75.73%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9473	94.73%
CYP2C9 inhibition	-	0.9215	92.15%
CYP2C19 inhibition	-	0.8997	89.97%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9215	92.15%
CYP2C8 inhibition	+	0.7044	70.44%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9019	90.19%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7054	70.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8288	82.88%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8627	86.27%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8596	85.96%
Androgen receptor binding	+	0.7261	72.61%
Thyroid receptor binding	+	0.5214	52.14%
Glucocorticoid receptor binding	+	0.6588	65.88%
Aromatase binding	+	0.6690	66.90%
PPAR gamma	+	0.7780	77.80%
Honey bee toxicity	-	0.5361	53.61%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7523	75.23%

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	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.43%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.24%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.24%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.24%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL237	P41145	Kappa opioid receptor	92.28%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.07%	100.00%
CHEMBL204	P00734	Thrombin	91.12%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.47%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.61%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.32%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	88.16%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.89%	95.58%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.64%	92.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.92%	96.21%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.85%	95.36%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.11%	89.05%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.03%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.64%	95.89%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.41%	92.88%
CHEMBL233	P35372	Mu opioid receptor	84.08%	97.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.91%	89.00%
CHEMBL1871	P10275	Androgen Receptor	83.26%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	83.14%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.97%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.79%	97.29%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.68%	100.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	82.49%	80.33%
CHEMBL1914	P06276	Butyrylcholinesterase	81.65%	95.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.63%	97.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.52%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.43%	97.28%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%

Plants that contains it

• Solanum nigrum

Cross-Links

• PubChem: 73236880
• LOTUS: LTS0166294
• wikiData: Q105179645