15-Methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-11-ol

Details

• Internal ID: cb61f89e-102e-475a-b8d2-cae8765c8231
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 15-methyl-6-azapentacyclo[8.6.0.01,6.02,13.04,10]hexadecan-11-ol
• InChI: InChI=1S/C16H25NO/c1-10-5-11-6-14(18)15-3-2-4-17-9-12(15)7-13(11)16(15,17)8-10/h10-14,18H,2-9H2,1H3
• InChI Key: REEJTMHZRJTIIV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO
• Molecular Weight: 247.38 g/mol
• Exact Mass: 247.193614421 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.27
• 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	+	0.9857	98.57%
Caco-2	+	0.6753	67.53%
Blood Brain Barrier	+	0.9129	91.29%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.7240	72.40%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9583	95.83%
OATP1B3 inhibitior	+	0.9455	94.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	+	0.6750	67.50%
BSEP inhibitior	-	0.8292	82.92%
P-glycoprotein inhibitior	-	0.9485	94.85%
P-glycoprotein substrate	-	0.6916	69.16%
CYP3A4 substrate	+	0.6390	63.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.5650	56.50%
CYP3A4 inhibition	-	0.7351	73.51%
CYP2C9 inhibition	-	0.8832	88.32%
CYP2C19 inhibition	-	0.9224	92.24%
CYP2D6 inhibition	-	0.5142	51.42%
CYP1A2 inhibition	-	0.9396	93.96%
CYP2C8 inhibition	-	0.9447	94.47%
CYP inhibitory promiscuity	-	0.9743	97.43%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5759	57.59%
Eye corrosion	-	0.9787	97.87%
Eye irritation	+	0.5638	56.38%
Skin irritation	-	0.6837	68.37%
Skin corrosion	-	0.7155	71.55%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5479	54.79%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8346	83.46%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.7722	77.22%
Acute Oral Toxicity (c)	III	0.6248	62.48%
Estrogen receptor binding	-	0.4826	48.26%
Androgen receptor binding	+	0.7032	70.32%
Thyroid receptor binding	+	0.5636	56.36%
Glucocorticoid receptor binding	-	0.5563	55.63%
Aromatase binding	-	0.5418	54.18%
PPAR gamma	-	0.7381	73.81%
Honey bee toxicity	-	0.6933	69.33%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5545	55.45%
Fish aquatic toxicity	-	0.8657	86.57%

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	97.26%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.92%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.45%	85.14%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.86%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.53%	96.38%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.50%	90.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.52%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.50%	96.61%
CHEMBL238	Q01959	Dopamine transporter	83.29%	95.88%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.28%	94.78%
CHEMBL340	P08684	Cytochrome P450 3A4	82.08%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.02%	93.04%

Plants that contains it

• Lycopodiella alopecuroides

Cross-Links

• PubChem: 134950537
• LOTUS: LTS0157274
• wikiData: Q105234695