N-methyl-1-(6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl)ethanamine

Details

• Internal ID: 04951e56-1199-4a0c-b4db-b471a265f211
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: N-methyl-1-(6,10,15-trimethyl-17-oxa-19-azapentacyclo[12.8.0.03,11.06,10.015,20]docosa-1,3-dien-7-yl)ethanamine
• SMILES (Canonical): CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC5C4(COCN5)C)C)C)NC
• SMILES (Isomeric): CC(C1CCC2(C1(CC=C3C2CCC4C(=C3)CCC5C4(COCN5)C)C)C)NC
• InChI: InChI=1S/C26H42N2O/c1-17(27-5)20-11-13-26(4)22-8-7-21-18(14-19(22)10-12-25(20,26)3)6-9-23-24(21,2)15-29-16-28-23/h10,14,17,20-23,27-28H,6-9,11-13,15-16H2,1-5H3
• InChI Key: QUEGJCTXFCRAEB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂N₂O
• Molecular Weight: 398.60 g/mol
• Exact Mass: 398.329713967 g/mol
• Topological Polar Surface Area (TPSA): 33.30 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 5.05
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	+	0.7044	70.44%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Lysosomes	0.6973	69.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	+	0.7871	78.71%
P-glycoprotein inhibitior	-	0.5987	59.87%
P-glycoprotein substrate	+	0.5133	51.33%
CYP3A4 substrate	+	0.6314	63.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3840	38.40%
CYP3A4 inhibition	-	0.8087	80.87%
CYP2C9 inhibition	-	0.7632	76.32%
CYP2C19 inhibition	-	0.7828	78.28%
CYP2D6 inhibition	-	0.8363	83.63%
CYP1A2 inhibition	-	0.7330	73.30%
CYP2C8 inhibition	+	0.5892	58.92%
CYP inhibitory promiscuity	-	0.9393	93.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5866	58.66%
Eye corrosion	-	0.9714	97.14%
Eye irritation	-	0.9905	99.05%
Skin irritation	-	0.7266	72.66%
Skin corrosion	-	0.8816	88.16%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8089	80.89%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6791	67.91%
skin sensitisation	-	0.7786	77.86%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.7900	79.00%
Acute Oral Toxicity (c)	III	0.5746	57.46%
Estrogen receptor binding	+	0.8248	82.48%
Androgen receptor binding	+	0.7112	71.12%
Thyroid receptor binding	+	0.7664	76.64%
Glucocorticoid receptor binding	+	0.8340	83.40%
Aromatase binding	+	0.7210	72.10%
PPAR gamma	+	0.6223	62.23%
Honey bee toxicity	-	0.7779	77.79%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7479	74.79%

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	95.72%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	94.58%	85.30%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.54%	90.17%
CHEMBL2996	Q05655	Protein kinase C delta	92.94%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.72%	97.25%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.32%	92.88%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	90.49%	85.11%
CHEMBL268	P43235	Cathepsin K	89.37%	96.85%
CHEMBL2581	P07339	Cathepsin D	88.83%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.38%	94.75%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.92%	80.96%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.80%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.85%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.33%	100.00%
CHEMBL5600	P27448	Serine/threonine-protein kinase c-TAK1	84.86%	88.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.35%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.48%	89.34%
CHEMBL5028	O14672	ADAM10	83.02%	97.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.31%	97.23%
CHEMBL4072	P07858	Cathepsin B	80.32%	93.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.32%	95.71%
CHEMBL261	P00915	Carbonic anhydrase I	80.21%	96.76%

Plants that contains it

• Buxus papillosa

Cross-Links

• PubChem: 162852557
• LOTUS: LTS0016151
• wikiData: Q105228123