Asparanin D

Details

• Internal ID: 2eb9ffd7-bf03-422f-a03c-ce9d69cf61b8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[4-hydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C50H82O21/c1-20-8-13-50(64-17-20)21(2)32-29(71-50)15-27-25-7-6-23-14-24(9-11-48(23,4)26(25)10-12-49(27,32)5)66-47-43(70-46-40(60)37(57)35(55)30(16-51)67-46)41(61)42(69-45-38(58)34(54)28(52)18-62-45)31(68-47)19-63-44-39(59)36(56)33(53)22(3)65-44/h20-47,51-61H,6-19H2,1-5H3
• InChI Key: FFAHEGKVGQPZOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₂O₂₁
• Molecular Weight: 1019.20 g/mol
• Exact Mass: 1018.53485962 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -1.24
• H-Bond Acceptor: 21
• H-Bond Donor: 11
• Rotatable Bonds: 10

Synonyms

• Asparanin D
• DTXSID401004120
• beta-D-Glucopyranoside, (3beta,5beta,25S)-spirostan-3-ylO-alpha-L-arabinopyranosyl-(1->4)-O-(6-deoxy-alpha-L-mannopyranosyl-(1->6))-O-(beta-D-glucopyranosyl-(1->2))-
• spirostan-3-yl 6-deoxyhexopyranosyl-(1->6)-[hexopyranosyl-(1->2)]-[pentopyranosyl-(1->4)]hexopyranoside

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5246	52.46%
Caco-2	-	0.8810	88.10%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.6174	61.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.7295	72.95%
P-glycoprotein inhibitior	+	0.7313	73.13%
P-glycoprotein substrate	-	0.5738	57.38%
CYP3A4 substrate	+	0.7522	75.22%
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	+	0.7196	71.96%
CYP inhibitory promiscuity	-	0.9616	96.16%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6223	62.23%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9066	90.66%
Skin irritation	-	0.6555	65.55%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7781	77.81%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.9250	92.50%
skin sensitisation	-	0.9420	94.20%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8834	88.34%
Acute Oral Toxicity (c)	I	0.8185	81.85%
Estrogen receptor binding	+	0.8331	83.31%
Androgen receptor binding	+	0.6735	67.35%
Thyroid receptor binding	-	0.5433	54.33%
Glucocorticoid receptor binding	+	0.6017	60.17%
Aromatase binding	+	0.6551	65.51%
PPAR gamma	+	0.7399	73.99%
Honey bee toxicity	-	0.5463	54.63%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
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	98.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL233	P35372	Mu opioid receptor	96.58%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.36%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.74%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.00%	96.61%
CHEMBL204	P00734	Thrombin	94.37%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	92.58%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.24%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	91.66%	97.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.28%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.21%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.12%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.68%	92.94%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.42%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.59%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	87.76%	92.50%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.72%	95.58%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.67%	97.50%
CHEMBL1951	P21397	Monoamine oxidase A	86.79%	91.49%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.80%	97.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.71%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.96%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.54%	96.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.04%	100.00%
CHEMBL1871	P10275	Androgen Receptor	83.66%	96.43%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.63%	92.86%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.35%	93.04%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.76%	95.83%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.57%	86.92%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.23%	93.10%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.20%	100.00%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	82.11%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.11%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.11%	80.33%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.04%	92.32%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	80.77%	95.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.39%	86.33%

Plants that contains it

• Asparagus racemosus

Cross-Links

• PubChem: 158595
• LOTUS: LTS0146699
• wikiData: Q82998956