Marstomentoside N

Details

• Internal ID: 2ad08d7c-4294-4cf9-a679-f2613ad3ca65
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1R)-1-[(3S,5S,8S,9R,10S,12R,13R,14R,17S)-12-acetyloxy-8,14,17-trihydroxy-3-[(2R,4S,5R,6R)-4-methoxy-5-[(2S,4S,5R,6R)-4-methoxy-5-[(2S,4R,5R,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethyl] (E)-2-methylbut-2-enoate
• InChI: InChI=1S/C55H90O22/c1-13-26(2)49(61)71-30(6)53(62)18-19-55(64)52(53,9)39(72-31(7)57)24-38-51(8)16-15-33(20-32(51)14-17-54(38,55)63)73-40-21-34(65-10)46(27(3)68-40)75-41-22-35(66-11)47(28(4)69-41)76-42-23-36(67-12)48(29(5)70-42)77-50-45(60)44(59)43(58)37(25-56)74-50/h13,27-30,32-48,50,56,58-60,62-64H,14-25H2,1-12H3/b26-13+/t27-,28-,29-,30-,32+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44+,45-,46-,47-,48-,50+,51+,52-,53-,54+,55-/m1/s1
• InChI Key: MIJCYCOUPCOVEN-LQKOJBTBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₂
• Molecular Weight: 1103.30 g/mol
• Exact Mass: 1102.59237449 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 22
• H-Bond Donor: 7
• Rotatable Bonds: 16

Synonyms

• (+)-Marstomentoside N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7592	75.92%
Caco-2	-	0.8659	86.59%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7725	77.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8367	83.67%
OATP1B3 inhibitior	+	0.9165	91.65%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6803	68.03%
BSEP inhibitior	+	0.9288	92.88%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.6897	68.97%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9001	90.01%
CYP3A4 inhibition	-	0.8791	87.91%
CYP2C9 inhibition	-	0.9059	90.59%
CYP2C19 inhibition	-	0.9378	93.78%
CYP2D6 inhibition	-	0.9547	95.47%
CYP1A2 inhibition	-	0.9128	91.28%
CYP2C8 inhibition	+	0.5710	57.10%
CYP inhibitory promiscuity	-	0.9620	96.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6498	64.98%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.8998	89.98%
Skin irritation	+	0.5234	52.34%
Skin corrosion	-	0.9444	94.44%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7624	76.24%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6634	66.34%
skin sensitisation	-	0.9288	92.88%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8704	87.04%
Acute Oral Toxicity (c)	I	0.6063	60.63%
Estrogen receptor binding	+	0.8163	81.63%
Androgen receptor binding	+	0.7521	75.21%
Thyroid receptor binding	+	0.6470	64.70%
Glucocorticoid receptor binding	+	0.8149	81.49%
Aromatase binding	+	0.7068	70.68%
PPAR gamma	+	0.8429	84.29%
Honey bee toxicity	-	0.5876	58.76%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	0.9173	91.73%

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	97.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	91.50%	94.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.97%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.77%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.76%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.37%	91.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.04%	96.47%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.33%	95.89%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.08%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.01%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.00%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.24%	91.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.58%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.06%	96.21%
CHEMBL2581	P07339	Cathepsin D	86.71%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.22%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.96%	98.75%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.95%	100.00%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	85.79%	97.34%
CHEMBL5255	O00206	Toll-like receptor 4	85.07%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.58%	92.62%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.98%	91.07%
CHEMBL237	P41145	Kappa opioid receptor	83.15%	98.10%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.15%	97.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.11%	89.67%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.36%	93.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.95%	89.44%
CHEMBL226	P30542	Adenosine A1 receptor	81.05%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.01%	99.17%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.63%	82.50%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.57%	90.08%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.48%	89.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.48%	93.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.46%	96.95%
CHEMBL5028	O14672	ADAM10	80.04%	97.50%

Plants that contains it

• Marsdenia tomentosa

Cross-Links

• PubChem: 163105032
• LOTUS: LTS0061900
• wikiData: Q105164857