[(1R,2S,4R,6R,7S,10S,11R,13S,14S,15R,16R)-15-acetyloxy-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-14-[[(E)-2-methylbut-2-enoyl]amino]-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-13-yl] acetate

Details

• Internal ID: cd781c48-613f-4b07-9c52-f64551dcf018
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: [(1R,2S,4R,6R,7S,10S,11R,13S,14S,15R,16R)-15-acetyloxy-7,11-dimethyl-6-[(1S)-1-(methylamino)ethyl]-14-[[(E)-2-methylbut-2-enoyl]amino]-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-13-yl] acetate
• InChI: InChI=1S/C31H48N2O6/c1-9-16(2)28(36)33-26-24(37-18(4)34)15-29(6)21-12-13-30(7)23(14-25-31(30,39-25)17(3)32-8)20(21)10-11-22(29)27(26)38-19(5)35/h9,17,20-27,32H,10-15H2,1-8H3,(H,33,36)/b16-9+/t17-,20+,21-,22-,23-,24-,25+,26-,27+,29+,30-,31+/m0/s1
• InChI Key: WMEAPXSFCMQXCW-SJXBBCLOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈N₂O₆
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.35123726 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9025	90.25%
Caco-2	-	0.7632	76.32%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6000	60.00%
OATP2B1 inhibitior	-	0.8614	86.14%
OATP1B1 inhibitior	+	0.8060	80.60%
OATP1B3 inhibitior	+	0.9340	93.40%
MATE1 inhibitior	-	0.6272	62.72%
OCT2 inhibitior	-	0.6893	68.93%
BSEP inhibitior	+	0.9476	94.76%
P-glycoprotein inhibitior	+	0.7823	78.23%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7420	74.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8562	85.62%
CYP3A4 inhibition	-	0.7787	77.87%
CYP2C9 inhibition	-	0.6661	66.61%
CYP2C19 inhibition	-	0.6726	67.26%
CYP2D6 inhibition	-	0.9159	91.59%
CYP1A2 inhibition	-	0.7428	74.28%
CYP2C8 inhibition	+	0.5663	56.63%
CYP inhibitory promiscuity	-	0.5358	53.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5691	56.91%
Eye corrosion	-	0.9870	98.70%
Eye irritation	-	0.9302	93.02%
Skin irritation	-	0.7322	73.22%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7339	73.39%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5306	53.06%
skin sensitisation	-	0.8492	84.92%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.5491	54.91%
Acute Oral Toxicity (c)	III	0.4619	46.19%
Estrogen receptor binding	+	0.7740	77.40%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	+	0.5629	56.29%
Glucocorticoid receptor binding	+	0.6755	67.55%
Aromatase binding	+	0.7234	72.34%
PPAR gamma	+	0.7100	71.00%
Honey bee toxicity	-	0.5452	54.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9696	96.96%

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	97.64%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.28%	96.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.34%	91.11%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.25%	82.69%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	94.19%	95.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.50%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	91.42%	91.19%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.98%	92.88%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.58%	91.07%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	89.80%	99.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.42%	91.24%
CHEMBL4302	P08183	P-glycoprotein 1	89.25%	92.98%
CHEMBL259	P32245	Melanocortin receptor 4	88.49%	95.38%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.47%	91.65%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	88.22%	91.03%
CHEMBL204	P00734	Thrombin	88.06%	96.01%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.72%	95.58%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.15%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	86.55%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.47%	100.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.14%	89.50%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	85.11%	98.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.95%	99.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.74%	97.53%
CHEMBL3837	P07711	Cathepsin L	84.14%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.93%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.36%	85.14%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	83.34%	97.25%
CHEMBL1871	P10275	Androgen Receptor	83.30%	96.43%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.98%	95.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.93%	93.04%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.34%	92.62%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.76%	98.75%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	81.69%	97.86%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.65%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.16%	94.23%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.98%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.45%	96.95%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.35%	85.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.21%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.19%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11060634
• LOTUS: LTS0100773
• wikiData: Q104888791