(1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2S)-4-(3-methylpyridin-4-yl)butan-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine

Details

• Internal ID: f9e01802-f5b9-435c-922e-140e3518693c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines
• IUPAC Name: (1S,2R,5R,6R,14R,16R)-N,N,6-trimethyl-5-[(2S)-4-(3-methylpyridin-4-yl)butan-2-yl]-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-9,11-dien-14-amine
• SMILES (Canonical): CC1=C(C=CN=C1)CCC(C)C2CCC3C2(CCC4=CC5=CCC(CC56CCC34O6)N(C)C)C
• SMILES (Isomeric): CC1=C(C=CN=C1)CC[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CCC4=CC5=CC[C@H](C[C@]56CC[C@]34O6)N(C)C)C
• InChI: InChI=1S/C31H44N2O/c1-21(6-7-23-13-17-32-20-22(23)2)27-10-11-28-29(27,3)14-12-25-18-24-8-9-26(33(4)5)19-30(24)15-16-31(25,28)34-30/h8,13,17-18,20-21,26-28H,6-7,9-12,14-16,19H2,1-5H3/t21-,26+,27+,28+,29+,30+,31+/m0/s1
• InChI Key: XWJPSPMNDHNLFX-HTGSUXDGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₄N₂O
• Molecular Weight: 460.70 g/mol
• Exact Mass: 460.345364031 g/mol
• Topological Polar Surface Area (TPSA): 25.40 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 6.66
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	-	0.5572	55.72%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5146	51.46%
OATP2B1 inhibitior	-	0.8620	86.20%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9468	94.68%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9947	99.47%
P-glycoprotein inhibitior	+	0.8295	82.95%
P-glycoprotein substrate	+	0.7339	73.39%
CYP3A4 substrate	+	0.7075	70.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3678	36.78%
CYP3A4 inhibition	-	0.6358	63.58%
CYP2C9 inhibition	-	0.7286	72.86%
CYP2C19 inhibition	-	0.6861	68.61%
CYP2D6 inhibition	-	0.6440	64.40%
CYP1A2 inhibition	-	0.6438	64.38%
CYP2C8 inhibition	+	0.7579	75.79%
CYP inhibitory promiscuity	+	0.5497	54.97%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6157	61.57%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9666	96.66%
Skin irritation	-	0.7607	76.07%
Skin corrosion	-	0.8859	88.59%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9322	93.22%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.7756	77.56%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	-	0.8882	88.82%
Acute Oral Toxicity (c)	III	0.6274	62.74%
Estrogen receptor binding	+	0.8510	85.10%
Androgen receptor binding	+	0.7324	73.24%
Thyroid receptor binding	+	0.6222	62.22%
Glucocorticoid receptor binding	+	0.8161	81.61%
Aromatase binding	+	0.7191	71.91%
PPAR gamma	+	0.5363	53.63%
Honey bee toxicity	-	0.7427	74.27%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9179	91.79%

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	97.25%	97.25%
CHEMBL240	Q12809	HERG	96.48%	89.76%
CHEMBL226	P30542	Adenosine A1 receptor	94.89%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.78%	93.99%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.90%	90.08%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	90.43%	96.69%
CHEMBL202	P00374	Dihydrofolate reductase	90.39%	89.92%
CHEMBL255	P29275	Adenosine A2b receptor	89.78%	98.59%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	89.36%	99.09%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	89.25%	95.34%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.79%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.37%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.16%	91.11%
CHEMBL2337	P48067	Glycine transporter 1	86.90%	95.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.74%	90.71%
CHEMBL3524	P56524	Histone deacetylase 4	85.84%	92.97%
CHEMBL5805	Q9NR97	Toll-like receptor 8	85.47%	96.25%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	84.53%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.94%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.91%	97.79%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.66%	88.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.57%	90.24%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.56%	89.05%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.39%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.31%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	82.29%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.52%	89.00%
CHEMBL3920	Q04759	Protein kinase C theta	81.05%	97.69%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.93%	92.62%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.42%	97.47%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.36%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.20%	94.78%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162968618
• LOTUS: LTS0042082
• wikiData: Q105343441