[(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] dodecanoate

Details

• Internal ID: e6b0fc97-b8a7-43a4-8aa6-d2c3621db9dd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Ecdysteroids
• IUPAC Name: [(3S,5S,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] dodecanoate
• InChI: InChI=1S/C40H70O5/c1-8-9-10-11-12-13-14-15-16-17-36(42)45-29-20-22-40(7)33-21-23-39(6)31(28(5)38(44)37(43)27(4)26(2)3)18-19-32(39)30(33)25-35(41)34(40)24-29/h26-34,37-38,43-44H,8-25H2,1-7H3/t27-,28-,29-,30-,31+,32-,33-,34+,37+,38+,39+,40+/m0/s1
• InChI Key: CJCFFXZLPKANKK-FQMGRRNPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₇₀O₅
• Molecular Weight: 631.00 g/mol
• Exact Mass: 630.52232533 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 11.40
• Atomic LogP (AlogP): 9.31
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9667	96.67%
Caco-2	-	0.8189	81.89%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8264	82.64%
OATP2B1 inhibitior	-	0.5618	56.18%
OATP1B1 inhibitior	+	0.8125	81.25%
OATP1B3 inhibitior	+	0.9277	92.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9002	90.02%
P-glycoprotein inhibitior	+	0.6794	67.94%
P-glycoprotein substrate	+	0.5520	55.20%
CYP3A4 substrate	+	0.7138	71.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8396	83.96%
CYP3A4 inhibition	-	0.7036	70.36%
CYP2C9 inhibition	-	0.8670	86.70%
CYP2C19 inhibition	-	0.8747	87.47%
CYP2D6 inhibition	-	0.9418	94.18%
CYP1A2 inhibition	-	0.8696	86.96%
CYP2C8 inhibition	+	0.4716	47.16%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7192	71.92%
Eye corrosion	-	0.9924	99.24%
Eye irritation	-	0.9060	90.60%
Skin irritation	-	0.5252	52.52%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3855	38.55%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.5626	56.26%
skin sensitisation	-	0.8232	82.32%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8469	84.69%
Acute Oral Toxicity (c)	III	0.5927	59.27%
Estrogen receptor binding	+	0.7293	72.93%
Androgen receptor binding	+	0.7230	72.30%
Thyroid receptor binding	-	0.6657	66.57%
Glucocorticoid receptor binding	-	0.4706	47.06%
Aromatase binding	+	0.5506	55.06%
PPAR gamma	+	0.5492	54.92%
Honey bee toxicity	-	0.8359	83.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6393	63.93%
Fish aquatic toxicity	+	0.9960	99.60%

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	99.27%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.16%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.13%	98.95%
CHEMBL299	P17252	Protein kinase C alpha	97.89%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	97.81%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.29%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.13%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	95.19%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	92.68%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.73%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.87%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.36%	97.29%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.85%	92.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.18%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.82%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.41%	96.77%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.40%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.08%	93.56%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	84.88%	85.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.88%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.87%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.34%	90.71%
CHEMBL1914	P06276	Butyrylcholinesterase	83.78%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.71%	92.88%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.35%	93.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.26%	82.69%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.22%	96.25%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL2179	P04062	Beta-glucocerebrosidase	82.49%	85.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.73%	97.14%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.50%	95.36%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.22%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	81.18%	89.63%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.03%	90.08%

Plants that contains it

• Lilium longiflorum

Cross-Links

• PubChem: 101994654
• LOTUS: LTS0167229
• wikiData: Q104960859