15-Methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-14-ene-11,12-diol

Details

• Internal ID: 6d2287c2-a707-4db1-b110-3c2654bfe090
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadec-14-ene-11,12-diol
• SMILES (Canonical): CC1=CC2C3CCCN4C3(C1)C(CCC4)C(C2O)O
• SMILES (Isomeric): CC1=CC2C3CCCN4C3(C1)C(CCC4)C(C2O)O
• InChI: InChI=1S/C16H25NO2/c1-10-8-11-12-4-2-6-17-7-3-5-13(15(19)14(11)18)16(12,17)9-10/h8,11-15,18-19H,2-7,9H2,1H3
• InChI Key: QNTZOBVSDAZRHK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₅NO₂
• Molecular Weight: 263.37 g/mol
• Exact Mass: 263.188529040 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.55
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9485	94.85%
Caco-2	+	0.7160	71.60%
Blood Brain Barrier	+	0.7879	78.79%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5971	59.71%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9297	92.97%
OATP1B3 inhibitior	+	0.9521	95.21%
MATE1 inhibitior	-	0.9405	94.05%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8210	82.10%
P-glycoprotein inhibitior	-	0.9351	93.51%
P-glycoprotein substrate	-	0.8294	82.94%
CYP3A4 substrate	+	0.5212	52.12%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4879	48.79%
CYP3A4 inhibition	-	0.8544	85.44%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.8152	81.52%
CYP2D6 inhibition	-	0.7530	75.30%
CYP1A2 inhibition	-	0.6949	69.49%
CYP2C8 inhibition	-	0.9272	92.72%
CYP inhibitory promiscuity	-	0.9261	92.61%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4995	49.95%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9645	96.45%
Skin irritation	-	0.6592	65.92%
Skin corrosion	-	0.8474	84.74%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5646	56.46%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5383	53.83%
skin sensitisation	-	0.7860	78.60%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.7041	70.41%
Acute Oral Toxicity (c)	III	0.5289	52.89%
Estrogen receptor binding	-	0.5866	58.66%
Androgen receptor binding	+	0.5544	55.44%
Thyroid receptor binding	+	0.5937	59.37%
Glucocorticoid receptor binding	-	0.6095	60.95%
Aromatase binding	-	0.7730	77.30%
PPAR gamma	-	0.6938	69.38%
Honey bee toxicity	-	0.9486	94.86%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	-	0.4588	45.88%

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	92.89%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.61%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.32%	97.25%
CHEMBL1951	P21397	Monoamine oxidase A	89.03%	91.49%
CHEMBL2581	P07339	Cathepsin D	89.01%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.58%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.44%	97.09%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	83.34%	94.78%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.67%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.59%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.45%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.25%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.51%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.06%	85.14%
CHEMBL4072	P07858	Cathepsin B	80.11%	93.67%

Plants that contains it

• Huperzia miyoshiana
• Huperzia serrata

Cross-Links

• PubChem: 73209509
• LOTUS: LTS0060945
• wikiData: Q105224654