Ecdysone-22-oleate

Details

• Internal ID: 0625309b-d1b2-42e0-9a85-83bf9f602a8f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
• IUPAC Name: [(3R)-3,6-dihydroxy-6-methyl-2-[(2S,3R,5R,10R,13R,14S,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (Z)-octadec-9-enoate
• InChI: InChI=1S/C45H76O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-40(49)53-45(52,28-27-41(3,4)50)32(2)33-24-26-44(51)35-29-37(46)36-30-38(47)39(48)31-42(36,5)34(35)23-25-43(33,44)6/h14-15,29,32-34,36,38-39,47-48,50-52H,7-13,16-28,30-31H2,1-6H3/b15-14-/t32?,33-,34?,36+,38-,39+,42-,43-,44-,45-/m1/s1
• InChI Key: KLVBYLXANJKZPQ-FMDHDUGGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₆O₈
• Molecular Weight: 745.10 g/mol
• Exact Mass: 744.55401938 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 9.00
• Atomic LogP (AlogP): 8.65
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.8379	83.79%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8452	84.52%
OATP2B1 inhibitior	-	0.5721	57.21%
OATP1B1 inhibitior	+	0.7784	77.84%
OATP1B3 inhibitior	+	0.8215	82.15%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9323	93.23%
P-glycoprotein inhibitior	+	0.7289	72.89%
P-glycoprotein substrate	+	0.7270	72.70%
CYP3A4 substrate	+	0.7131	71.31%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9024	90.24%
CYP3A4 inhibition	-	0.5694	56.94%
CYP2C9 inhibition	-	0.7372	73.72%
CYP2C19 inhibition	-	0.7381	73.81%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.8597	85.97%
CYP2C8 inhibition	+	0.6636	66.36%
CYP inhibitory promiscuity	-	0.8881	88.81%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6579	65.79%
Eye corrosion	-	0.9934	99.34%
Eye irritation	-	0.9098	90.98%
Skin irritation	+	0.6835	68.35%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8132	81.32%
Human Ether-a-go-go-Related Gene inhibition	-	0.3720	37.20%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.6666	66.66%
skin sensitisation	-	0.8324	83.24%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.9042	90.42%
Acute Oral Toxicity (c)	I	0.3156	31.56%
Estrogen receptor binding	+	0.7855	78.55%
Androgen receptor binding	+	0.7741	77.41%
Thyroid receptor binding	-	0.5276	52.76%
Glucocorticoid receptor binding	+	0.6854	68.54%
Aromatase binding	+	0.6468	64.68%
PPAR gamma	+	0.6459	64.59%
Honey bee toxicity	-	0.8223	82.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7178	71.78%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.34%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.34%	91.11%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	98.62%	85.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.24%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.75%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.48%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.27%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.81%	82.69%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.88%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	93.38%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.35%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	92.30%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	92.07%	97.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	90.16%	92.50%
CHEMBL299	P17252	Protein kinase C alpha	89.38%	98.03%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.21%	93.56%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.21%	92.86%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.63%	97.29%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.58%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.49%	85.31%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.01%	89.34%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.85%	97.14%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.76%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.12%	91.81%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.12%	93.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	85.70%	94.78%
CHEMBL1902	P62942	FK506-binding protein 1A	84.79%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.02%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	83.81%	89.63%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.63%	94.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.16%	90.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.87%	96.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.67%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.60%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.09%	92.62%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.84%	95.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.42%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.04%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129776211
• LOTUS: LTS0109498
• wikiData: Q104375850