(15-Methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate

Details

• Internal ID: cd2256e4-d15a-455a-a074-4ca5dd5298be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
• InChI: InChI=1S/C18H29NO2/c1-12-9-14-10-17(21-13(2)20)16-6-4-8-19-7-3-5-15(14)18(16,19)11-12/h12,14-17H,3-11H2,1-2H3
• InChI Key: SZELUKCBWALJTL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₉NO₂
• Molecular Weight: 291.40 g/mol
• Exact Mass: 291.219829168 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.23
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	+	0.7528	75.28%
Blood Brain Barrier	+	0.8129	81.29%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5581	55.81%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9511	95.11%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.7393	73.93%
P-glycoprotein inhibitior	-	0.8230	82.30%
P-glycoprotein substrate	-	0.8086	80.86%
CYP3A4 substrate	+	0.6169	61.69%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3666	36.66%
CYP3A4 inhibition	-	0.6619	66.19%
CYP2C9 inhibition	-	0.8972	89.72%
CYP2C19 inhibition	-	0.8932	89.32%
CYP2D6 inhibition	-	0.6458	64.58%
CYP1A2 inhibition	-	0.9303	93.03%
CYP2C8 inhibition	-	0.8377	83.77%
CYP inhibitory promiscuity	-	0.9364	93.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5366	53.66%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.8830	88.30%
Skin irritation	-	0.7297	72.97%
Skin corrosion	-	0.8617	86.17%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5189	51.89%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7656	76.56%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.6580	65.80%
Acute Oral Toxicity (c)	III	0.7344	73.44%
Estrogen receptor binding	-	0.4942	49.42%
Androgen receptor binding	-	0.5128	51.28%
Thyroid receptor binding	+	0.5678	56.78%
Glucocorticoid receptor binding	+	0.5751	57.51%
Aromatase binding	-	0.5832	58.32%
PPAR gamma	-	0.6710	67.10%
Honey bee toxicity	-	0.8107	81.07%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5045	50.45%
Fish aquatic toxicity	-	0.7284	72.84%

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	96.83%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.34%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.60%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.81%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	90.21%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.43%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.76%	95.50%
CHEMBL217	P14416	Dopamine D2 receptor	84.31%	95.62%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.92%	98.99%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.80%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.25%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14589219
• LOTUS: LTS0061902
• wikiData: Q105264080