Namonin E

Details

• Internal ID: a7993769-8007-4d87-9ba3-b243f8973c37
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(3S,4S,5R,6S)-6-[[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
• InChI: InChI=1S/C51H80O22/c1-20(17-64-46-42(62)40(60)38(58)32(16-52)70-46)7-10-30-21(2)35-31(69-30)15-28-26-9-8-24-13-25(54)14-34(51(24,6)27(26)11-12-50(28,35)5)71-49-45(73-48-43(63)39(59)36(56)22(3)67-48)44(33(19-66-49)68-23(4)53)72-47-41(61)37(57)29(55)18-65-47/h8,20,22,25-29,31-49,52,54-63H,7,9-19H2,1-6H3/t20-,22+,25-,26-,27+,28+,29-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40+,41-,42-,43-,44+,45-,46-,47+,48+,49+,50+,51+/m1/s1
• InChI Key: JNGDBBPABQCYEV-PCTXRTDQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₂
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.51412418 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.24
• H-Bond Acceptor: 22
• H-Bond Donor: 11
• Rotatable Bonds: 14

Synonyms

• RefChem:164497
• 352661-78-0
• ((3S,4S,5R,6S)-6-(((1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-((3R)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybutyl)-5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosa-6,18-dien-14-yl)oxy)-5-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl) acetate
• [(3S,4S,5R,6S)-6-[[(1S,2S,4S,8S,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,18-dien-14-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] acetate
• CHEMBL504203

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8294	82.94%
Caco-2	-	0.8791	87.91%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8220	82.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8291	82.91%
OATP1B3 inhibitior	+	0.8670	86.70%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9535	95.35%
P-glycoprotein inhibitior	+	0.7491	74.91%
P-glycoprotein substrate	+	0.7656	76.56%
CYP3A4 substrate	+	0.7649	76.49%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8797	87.97%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.9244	92.44%
CYP2C19 inhibition	-	0.9343	93.43%
CYP2D6 inhibition	-	0.9378	93.78%
CYP1A2 inhibition	-	0.9172	91.72%
CYP2C8 inhibition	+	0.7938	79.38%
CYP inhibitory promiscuity	-	0.9444	94.44%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5179	51.79%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9049	90.49%
Skin irritation	+	0.5497	54.97%
Skin corrosion	-	0.9408	94.08%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7780	77.80%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.7070	70.70%
skin sensitisation	-	0.9231	92.31%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.9555	95.55%
Acute Oral Toxicity (c)	I	0.4770	47.70%
Estrogen receptor binding	+	0.8483	84.83%
Androgen receptor binding	+	0.7375	73.75%
Thyroid receptor binding	+	0.5563	55.63%
Glucocorticoid receptor binding	+	0.7481	74.81%
Aromatase binding	+	0.6695	66.95%
PPAR gamma	+	0.8016	80.16%
Honey bee toxicity	-	0.5771	57.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9416	94.16%

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	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.99%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.05%	86.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.75%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	92.53%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.47%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.22%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.19%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.11%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.18%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.47%	94.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	87.10%	91.65%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.60%	93.56%
CHEMBL5028	O14672	ADAM10	86.52%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.25%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.07%	91.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.19%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.85%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.49%	92.88%
CHEMBL1937	Q92769	Histone deacetylase 2	83.52%	94.75%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.17%	96.47%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.02%	96.37%
CHEMBL340	P08684	Cytochrome P450 3A4	82.54%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.66%	95.56%

Plants that contains it

• Dracaena angustifolia

Cross-Links

• PubChem: 10964186
• LOTUS: LTS0192529
• wikiData: Q105131899