[6-[[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: 840d70ce-a486-4ba3-9fc0-72f406a44916
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [6-[[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(53)58-46-36-56-50(49(55)48(46)54)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/h27,37-39,41-46,48-50,54-55H,8-26,28-36H2,1-7H3
• InChI Key: FHMHAMMKCVDLTB-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	+	0.9722	97.22%
Caco-2	-	0.8562	85.62%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8341	83.41%
OATP2B1 inhibitior	-	0.5798	57.98%
OATP1B1 inhibitior	+	0.8736	87.36%
OATP1B3 inhibitior	+	0.8596	85.96%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7026	70.26%
BSEP inhibitior	+	0.8925	89.25%
P-glycoprotein inhibitior	+	0.7329	73.29%
P-glycoprotein substrate	+	0.7703	77.03%
CYP3A4 substrate	+	0.7601	76.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8832	88.32%
CYP3A4 inhibition	-	0.8148	81.48%
CYP2C9 inhibition	-	0.7336	73.36%
CYP2C19 inhibition	-	0.7911	79.11%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.6871	68.71%
CYP2C8 inhibition	+	0.7069	70.69%
CYP inhibitory promiscuity	-	0.7750	77.50%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6505	65.05%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9059	90.59%
Skin irritation	+	0.5238	52.38%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4733	47.33%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	-	0.5735	57.35%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8661	86.61%
Acute Oral Toxicity (c)	III	0.5789	57.89%
Estrogen receptor binding	+	0.8291	82.91%
Androgen receptor binding	+	0.7270	72.70%
Thyroid receptor binding	-	0.6301	63.01%
Glucocorticoid receptor binding	+	0.5496	54.96%
Aromatase binding	+	0.5678	56.78%
PPAR gamma	+	0.6329	63.29%
Honey bee toxicity	-	0.7386	73.86%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7184	71.84%
Fish aquatic toxicity	+	0.9929	99.29%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.16%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.45%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.39%	91.11%
CHEMBL240	Q12809	HERG	98.17%	89.76%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.48%	99.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.83%	85.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.73%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.01%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.17%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.15%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.15%	95.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.78%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.02%	94.08%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.88%	89.05%
CHEMBL5255	O00206	Toll-like receptor 4	89.87%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.44%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.92%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.92%	96.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	86.60%	97.79%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.29%	100.00%
CHEMBL5028	O14672	ADAM10	83.46%	97.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.38%	90.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.09%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.33%	94.33%
CHEMBL299	P17252	Protein kinase C alpha	82.31%	98.03%
CHEMBL4581	P52732	Kinesin-like protein 1	82.11%	93.18%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.42%	92.86%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.22%	89.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.11%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.33%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.14%	92.88%

Plants that contains it

• Pistia stratiotes

Cross-Links

• PubChem: 162917986
• LOTUS: LTS0107719
• wikiData: Q104995332