Moniloside I

Details

• Internal ID: 338d9605-bd21-4764-8aa9-410db583f0a0
• 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-3,4-dihydroxyoxan-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/C45H78O19/c1-19(2)21(8-7-20(3)28-33(52)34(53)39-44(28,5)13-10-27-43(4)12-9-22(46)30(49)29(43)23(47)15-45(27,39)57)11-14-59-40-35(54)31(50)25(17-61-40)63-41-36(55)32(51)26(18-62-41)64-42-37(56)38(58-6)24(48)16-60-42/h19-42,46-57H,7-18H2,1-6H3/t20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41+,42+,43-,44-,45+/m1/s1
• InChI Key: QPULJITZKJGQHR-JQDADQAYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₈O₁₉
• Molecular Weight: 923.10 g/mol
• Exact Mass: 922.51373025 g/mol
• Topological Polar Surface Area (TPSA): 307.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.88
• H-Bond Acceptor: 19
• H-Bond Donor: 12
• Rotatable Bonds: 14

Synonyms

• CHEMBL446862

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.4763	47.63%
Caco-2	-	0.8788	87.88%
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	+	0.8653	86.53%
OATP1B3 inhibitior	+	0.8950	89.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.6526	65.26%
P-glycoprotein inhibitior	+	0.7334	73.34%
P-glycoprotein substrate	+	0.6984	69.84%
CYP3A4 substrate	+	0.7388	73.88%
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	+	0.6316	63.16%
CYP inhibitory promiscuity	-	0.9740	97.40%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.9070	90.70%
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	+	0.7570	75.70%
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	-	0.8562	85.62%
Acute Oral Toxicity (c)	I	0.5746	57.46%
Estrogen receptor binding	+	0.8290	82.90%
Androgen receptor binding	+	0.6874	68.74%
Thyroid receptor binding	-	0.5054	50.54%
Glucocorticoid receptor binding	+	0.6144	61.44%
Aromatase binding	+	0.6525	65.25%
PPAR gamma	+	0.7732	77.32%
Honey bee toxicity	-	0.6898	68.98%
Biodegradation	-	0.7750	77.50%
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	96.46%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.33%	91.11%
CHEMBL204	P00734	Thrombin	95.39%	96.01%
CHEMBL2581	P07339	Cathepsin D	95.35%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.10%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.16%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.77%	95.17%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.73%	95.58%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.20%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.47%	95.89%
CHEMBL4302	P08183	P-glycoprotein 1	90.80%	92.98%
CHEMBL220	P22303	Acetylcholinesterase	90.63%	94.45%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	89.58%	92.88%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.73%	89.05%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.34%	96.47%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.24%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	86.05%	97.28%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	85.58%	87.38%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.34%	91.07%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.28%	92.62%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.05%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	84.73%	92.50%
CHEMBL4581	P52732	Kinesin-like protein 1	84.32%	93.18%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.32%	92.78%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	84.17%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	83.96%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.88%	91.24%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.23%	95.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.71%	95.89%
CHEMBL240	Q12809	HERG	82.46%	89.76%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.33%	100.00%
CHEMBL3820	P35557	Hexokinase type IV	82.06%	91.96%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.02%	95.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.46%	89.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.89%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44575908
• LOTUS: LTS0143810
• wikiData: Q105225608