[(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate

Details

• Internal ID: 880e3218-7b23-401d-a7c2-44b655cb3aa0
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids
• IUPAC Name: [(3S,4R)-17-[1-(dimethylamino)ethyl]-2-hydroxy-10,13-dimethyl-3-[[(E)-2-methylbut-2-enoyl]amino]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-4-yl] acetate
• InChI: InChI=1S/C30H50N2O4/c1-9-17(2)28(35)31-26-25(34)16-30(6)23-14-15-29(5)21(18(3)32(7)8)12-13-22(29)20(23)10-11-24(30)27(26)36-19(4)33/h9,18,20-27,34H,10-16H2,1-8H3,(H,31,35)/b17-9+/t18?,20?,21?,22?,23?,24?,25?,26-,27+,29?,30?/m0/s1
• InChI Key: QDWARQARJPJBNM-IKUAMDJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₅₀N₂O₄
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.37705808 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.56
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9211	92.11%
Caco-2	-	0.7261	72.61%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7065	70.65%
OATP2B1 inhibitior	-	0.7124	71.24%
OATP1B1 inhibitior	+	0.8468	84.68%
OATP1B3 inhibitior	+	0.9061	90.61%
MATE1 inhibitior	-	0.7526	75.26%
OCT2 inhibitior	-	0.8643	86.43%
BSEP inhibitior	+	0.8125	81.25%
P-glycoprotein inhibitior	+	0.6686	66.86%
P-glycoprotein substrate	-	0.5586	55.86%
CYP3A4 substrate	+	0.7489	74.89%
CYP2C9 substrate	-	0.7887	78.87%
CYP2D6 substrate	-	0.8186	81.86%
CYP3A4 inhibition	-	0.7834	78.34%
CYP2C9 inhibition	-	0.6958	69.58%
CYP2C19 inhibition	-	0.7536	75.36%
CYP2D6 inhibition	-	0.9053	90.53%
CYP1A2 inhibition	-	0.8045	80.45%
CYP2C8 inhibition	-	0.7683	76.83%
CYP inhibitory promiscuity	-	0.9007	90.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5977	59.77%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.9392	93.92%
Skin irritation	-	0.7341	73.41%
Skin corrosion	-	0.9194	91.94%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7246	72.46%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5028	50.28%
skin sensitisation	-	0.8604	86.04%
Respiratory toxicity	+	0.8889	88.89%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.7616	76.16%
Acute Oral Toxicity (c)	III	0.5430	54.30%
Estrogen receptor binding	+	0.7415	74.15%
Androgen receptor binding	+	0.6725	67.25%
Thyroid receptor binding	+	0.5553	55.53%
Glucocorticoid receptor binding	+	0.6111	61.11%
Aromatase binding	+	0.6749	67.49%
PPAR gamma	+	0.6330	63.30%
Honey bee toxicity	-	0.5145	51.45%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	98.71%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.17%	94.45%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	95.10%	97.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.08%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.51%	85.31%
CHEMBL340	P08684	Cytochrome P450 3A4	91.76%	91.19%
CHEMBL237	P41145	Kappa opioid receptor	91.34%	98.10%
CHEMBL226	P30542	Adenosine A1 receptor	91.20%	95.93%
CHEMBL3837	P07711	Cathepsin L	91.17%	96.61%
CHEMBL204	P00734	Thrombin	90.25%	96.01%
CHEMBL1871	P10275	Androgen Receptor	90.22%	96.43%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.28%	96.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.74%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.59%	98.75%
CHEMBL2581	P07339	Cathepsin D	88.49%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.42%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.85%	82.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.68%	82.69%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.50%	91.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.47%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.14%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.11%	100.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.17%	85.30%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.98%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.77%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.09%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.73%	95.36%
CHEMBL221	P23219	Cyclooxygenase-1	83.70%	90.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.31%	96.77%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.55%	95.64%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	81.88%	80.96%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.53%	93.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.19%	96.47%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.42%	97.53%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.35%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.34%	89.50%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	80.34%	99.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	80.02%	95.69%

Plants that contains it

• Sarcococca coriacea

Cross-Links

• PubChem: 5321127
• NPASS: NPC55516