1-(16-Methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-6-yl)ethanone

Details

• Internal ID: 9ee17366-62cf-456f-9b44-d0241df3e3a6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 1-(16-methyl-6,14-diazatetracyclo[7.5.3.01,10.02,7]heptadec-2(7)-en-6-yl)ethanone
• InChI: InChI=1S/C18H28N2O/c1-12-9-14-10-17-16(6-4-8-20(17)13(2)21)18(11-12)15(14)5-3-7-19-18/h12,14-15,19H,3-11H2,1-2H3
• InChI Key: RBQBCMDKPKIDLR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈N₂O
• Molecular Weight: 288.40 g/mol
• Exact Mass: 288.220163521 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 3.07
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9770	97.70%
Caco-2	+	0.6972	69.72%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5288	52.88%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.9129	91.29%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5072	50.72%
BSEP inhibitior	-	0.7151	71.51%
P-glycoprotein inhibitior	-	0.8195	81.95%
P-glycoprotein substrate	+	0.5474	54.74%
CYP3A4 substrate	+	0.6259	62.59%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.7023	70.23%
CYP3A4 inhibition	-	0.8922	89.22%
CYP2C9 inhibition	-	0.8072	80.72%
CYP2C19 inhibition	-	0.8087	80.87%
CYP2D6 inhibition	-	0.7423	74.23%
CYP1A2 inhibition	-	0.7970	79.70%
CYP2C8 inhibition	-	0.8766	87.66%
CYP inhibitory promiscuity	-	0.8645	86.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6329	63.29%
Eye corrosion	-	0.9708	97.08%
Eye irritation	-	0.9872	98.72%
Skin irritation	-	0.7458	74.58%
Skin corrosion	-	0.8746	87.46%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7033	70.33%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8277	82.77%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5783	57.83%
Acute Oral Toxicity (c)	III	0.5295	52.95%
Estrogen receptor binding	+	0.5447	54.47%
Androgen receptor binding	+	0.5914	59.14%
Thyroid receptor binding	+	0.6217	62.17%
Glucocorticoid receptor binding	+	0.6900	69.00%
Aromatase binding	-	0.5584	55.84%
PPAR gamma	-	0.5256	52.56%
Honey bee toxicity	-	0.8443	84.43%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8485	84.85%

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	98.87%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.32%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.25%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.97%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.56%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.23%	93.04%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.80%	95.50%
CHEMBL2581	P07339	Cathepsin D	86.27%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.09%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.78%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.70%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.19%	99.23%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	81.66%	96.39%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3524400
• LOTUS: LTS0137810
• wikiData: Q105233262