2-[1-(3,3-Dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine

Details

• Internal ID: a702aba7-b325-401d-b928-c1d3fc47f630
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal alkaloids > 22,26-epiminocholestanes
• IUPAC Name: 2-[1-(3,3-dimethoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-methylpiperidine
• SMILES (Canonical): CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)(OC)OC)C)C
• SMILES (Isomeric): CC1CCC(NC1)C(C)C2CCC3C2(CCC4C3CCC5C4(CCC(C5)(OC)OC)C)C
• InChI: InChI=1S/C29H51NO2/c1-19-7-12-26(30-18-19)20(2)23-10-11-24-22-9-8-21-17-29(31-5,32-6)16-15-27(21,3)25(22)13-14-28(23,24)4/h19-26,30H,7-18H2,1-6H3
• InChI Key: DBJXVOKDPYNCEC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₅₁NO₂
• Molecular Weight: 445.70 g/mol
• Exact Mass: 445.391979870 g/mol
• Topological Polar Surface Area (TPSA): 30.50 Ų
• XlogP: 7.60
• Atomic LogP (AlogP): 6.66
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	-	0.6149	61.49%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Lysosomes	0.6234	62.34%
OATP2B1 inhibitior	-	0.5714	57.14%
OATP1B1 inhibitior	+	0.8638	86.38%
OATP1B3 inhibitior	+	0.9279	92.79%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	+	0.6128	61.28%
P-glycoprotein inhibitior	-	0.5147	51.47%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.7293	72.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4199	41.99%
CYP3A4 inhibition	-	0.8008	80.08%
CYP2C9 inhibition	-	0.8312	83.12%
CYP2C19 inhibition	-	0.8556	85.56%
CYP2D6 inhibition	-	0.7192	71.92%
CYP1A2 inhibition	-	0.8820	88.20%
CYP2C8 inhibition	-	0.6562	65.62%
CYP inhibitory promiscuity	-	0.9189	91.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6511	65.11%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.9062	90.62%
Skin irritation	-	0.6248	62.48%
Skin corrosion	-	0.8416	84.16%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4433	44.33%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.5926	59.26%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8832	88.32%
Acute Oral Toxicity (c)	III	0.4804	48.04%
Estrogen receptor binding	+	0.7096	70.96%
Androgen receptor binding	+	0.6160	61.60%
Thyroid receptor binding	+	0.5346	53.46%
Glucocorticoid receptor binding	+	0.7821	78.21%
Aromatase binding	+	0.7162	71.62%
PPAR gamma	+	0.5918	59.18%
Honey bee toxicity	-	0.6252	62.52%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.6504	65.04%

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	99.19%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	95.34%	96.38%
CHEMBL237	P41145	Kappa opioid receptor	94.44%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.67%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.63%	97.09%
CHEMBL233	P35372	Mu opioid receptor	93.40%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	91.90%	94.75%
CHEMBL4072	P07858	Cathepsin B	91.51%	93.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.95%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL1871	P10275	Androgen Receptor	90.35%	96.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.30%	85.31%
CHEMBL236	P41143	Delta opioid receptor	89.53%	99.35%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.52%	89.05%
CHEMBL3231	Q13464	Rho-associated protein kinase 1	89.01%	95.55%
CHEMBL2996	Q05655	Protein kinase C delta	88.35%	97.79%
CHEMBL238	Q01959	Dopamine transporter	86.68%	95.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	86.68%	99.18%
CHEMBL4581	P52732	Kinesin-like protein 1	86.46%	93.18%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.10%	91.03%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	85.76%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.34%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.90%	92.88%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.80%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.74%	94.78%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.53%	97.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.06%	91.11%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.96%	95.71%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.93%	95.36%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.63%	85.30%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.40%	80.96%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.20%	100.00%
CHEMBL4482	O96013	Serine/threonine-protein kinase PAK 4	81.94%	95.42%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	81.91%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.75%	95.89%
CHEMBL299	P17252	Protein kinase C alpha	81.55%	98.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.15%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.02%	95.71%
CHEMBL325	Q13547	Histone deacetylase 1	80.67%	95.92%
CHEMBL3045	P05771	Protein kinase C beta	80.19%	97.63%

Plants that contains it

• Solanum pseudoquina

Cross-Links

• PubChem: 13891846
• LOTUS: LTS0151124
• wikiData: Q104974514