[2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] octadecanoate

Details

• Internal ID: ba33ec10-57a0-46d5-8caa-ec052bc1e3b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [2-[[17-(5-ethyl-6-methylheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] octadecanoate
• InChI: InChI=1S/C52H92O6/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-47(54)58-49-48(55)46(53)36-56-50(49)57-41-31-33-51(6)40(35-41)27-28-42-44-30-29-43(52(44,7)34-32-45(42)51)38(5)25-26-39(9-2)37(3)4/h27,37-39,41-46,48-50,53,55H,8-26,28-36H2,1-7H3
• InChI Key: NXHRSAWGARKWAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₉₂O₆
• Molecular Weight: 813.30 g/mol
• Exact Mass: 812.68939065 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 16.80
• Atomic LogP (AlogP): 13.30
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 25

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.8534	85.34%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8266	82.66%
OATP2B1 inhibitior	-	0.5795	57.95%
OATP1B1 inhibitior	+	0.8655	86.55%
OATP1B3 inhibitior	+	0.9135	91.35%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7818	78.18%
BSEP inhibitior	+	0.9080	90.80%
P-glycoprotein inhibitior	+	0.7414	74.14%
P-glycoprotein substrate	+	0.7786	77.86%
CYP3A4 substrate	+	0.7573	75.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.7624	76.24%
CYP2C9 inhibition	-	0.7683	76.83%
CYP2C19 inhibition	-	0.8761	87.61%
CYP2D6 inhibition	-	0.9304	93.04%
CYP1A2 inhibition	-	0.8144	81.44%
CYP2C8 inhibition	+	0.6744	67.44%
CYP inhibitory promiscuity	-	0.8929	89.29%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6501	65.01%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9025	90.25%
Skin irritation	+	0.5155	51.55%
Skin corrosion	-	0.9455	94.55%
Ames mutagenesis	-	0.7778	77.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4508	45.08%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	-	0.5387	53.87%
skin sensitisation	-	0.8669	86.69%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.9420	94.20%
Acute Oral Toxicity (c)	III	0.4927	49.27%
Estrogen receptor binding	+	0.8140	81.40%
Androgen receptor binding	+	0.7423	74.23%
Thyroid receptor binding	-	0.6048	60.48%
Glucocorticoid receptor binding	+	0.5473	54.73%
Aromatase binding	+	0.5738	57.38%
PPAR gamma	+	0.6357	63.57%
Honey bee toxicity	-	0.7479	74.79%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6603	66.03%
Fish aquatic toxicity	+	0.9878	98.78%

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	99.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.04%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.81%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.63%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.31%	91.11%
CHEMBL240	Q12809	HERG	96.67%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.43%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.61%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.27%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	92.16%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.81%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.74%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.25%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	91.13%	85.94%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.94%	92.88%
CHEMBL299	P17252	Protein kinase C alpha	89.80%	98.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.46%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	88.82%	97.79%
CHEMBL226	P30542	Adenosine A1 receptor	87.42%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.03%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.88%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.58%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.57%	89.05%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.38%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.84%	94.08%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.77%	89.62%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.98%	92.86%
CHEMBL5028	O14672	ADAM10	82.94%	97.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.63%	85.31%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.88%	97.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.84%	93.18%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.54%	95.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.08%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.07%	94.33%

Plants that contains it

• Pistia stratiotes

Cross-Links

• PubChem: 163060269
• LOTUS: LTS0113375
• wikiData: Q105187184