Moniloside G

Details

• Internal ID: 467b2bbf-a991-4080-8ce2-edcdc7855b31
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: (3S,4R,5S,6S,8S,9R,10S,13R,14S,15S,16R,17R)-17-[(2R,5R)-5-[2-[(2R,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-methoxyoxan-2-yl]oxy-3-hydroxy-4-methoxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxyethyl]-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15,16-hexol
• InChI: InChI=1S/C46H80O19/c1-20(2)22(9-8-21(3)29-33(52)34(53)40-45(29,5)14-11-28-44(4)13-10-23(47)31(50)30(44)24(48)16-46(28,40)57)12-15-60-41-35(54)32(51)26(18-62-41)64-43-37(56)39(59-7)27(19-63-43)65-42-36(55)38(58-6)25(49)17-61-42/h20-43,47-57H,8-19H2,1-7H3/t21-,22-,23+,24+,25-,26-,27-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39+,40-,41-,42+,43+,44-,45-,46+/m1/s1
• InChI Key: ZWOJOHARHZXROG-RXVOFYKDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₈₀O₁₉
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.52938032 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: -0.60
• Atomic LogP (AlogP): -1.23
• H-Bond Acceptor: 19
• H-Bond Donor: 11
• Rotatable Bonds: 15

Synonyms

• CHEMBL507034

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4763	47.63%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6679	66.79%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8615	86.15%
OATP1B3 inhibitior	+	0.8950	89.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7159	71.59%
P-glycoprotein inhibitior	+	0.7377	73.77%
P-glycoprotein substrate	+	0.7054	70.54%
CYP3A4 substrate	+	0.7411	74.11%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8358	83.58%
CYP3A4 inhibition	-	0.9680	96.80%
CYP2C9 inhibition	-	0.8790	87.90%
CYP2C19 inhibition	-	0.8772	87.72%
CYP2D6 inhibition	-	0.9566	95.66%
CYP1A2 inhibition	-	0.9223	92.23%
CYP2C8 inhibition	+	0.6422	64.22%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9050	90.50%
Skin irritation	-	0.7287	72.87%
Skin corrosion	-	0.9528	95.28%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7649	76.49%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6710	67.10%
skin sensitisation	-	0.9169	91.69%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8643	86.43%
Acute Oral Toxicity (c)	I	0.5746	57.46%
Estrogen receptor binding	+	0.8370	83.70%
Androgen receptor binding	+	0.6951	69.51%
Thyroid receptor binding	+	0.5289	52.89%
Glucocorticoid receptor binding	+	0.6444	64.44%
Aromatase binding	+	0.6386	63.86%
PPAR gamma	+	0.7862	78.62%
Honey bee toxicity	-	0.6923	69.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.7639	76.39%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.55%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.29%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.02%	90.17%
CHEMBL204	P00734	Thrombin	95.30%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.09%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.13%	97.09%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.22%	95.58%
CHEMBL220	P22303	Acetylcholinesterase	92.11%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.07%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL4302	P08183	P-glycoprotein 1	91.41%	92.98%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.24%	95.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.23%	92.88%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.72%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.73%	89.05%
CHEMBL240	Q12809	HERG	86.61%	89.76%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.23%	97.28%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.90%	96.47%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.81%	91.07%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.73%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.72%	92.62%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	85.58%	87.38%
CHEMBL226	P30542	Adenosine A1 receptor	85.43%	95.93%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.92%	92.78%
CHEMBL4581	P52732	Kinesin-like protein 1	84.85%	93.18%
CHEMBL1937	Q92769	Histone deacetylase 2	84.32%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.26%	91.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.54%	95.36%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	83.50%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.46%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.40%	91.38%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	83.20%	92.50%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.61%	89.67%
CHEMBL3820	P35557	Hexokinase type IV	80.98%	91.96%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.88%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.56%	90.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.30%	95.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575906
• LOTUS: LTS0265811
• wikiData: Q105385072