15-Methyl-8-azatricyclo[10.4.0.04,8]hexadeca-4,6-diene-3,13-dione

Details

• Internal ID: 717668a7-476a-4c42-a493-dc348f416a60
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones
• IUPAC Name: 15-methyl-8-azatricyclo[10.4.0.04,8]hexadeca-4,6-diene-3,13-dione
• SMILES (Canonical): CC1CC2CC(=O)C3=CC=CN3CCCC2C(=O)C1
• SMILES (Isomeric): CC1CC2CC(=O)C3=CC=CN3CCCC2C(=O)C1
• InChI: InChI=1S/C16H21NO2/c1-11-8-12-10-16(19)14-5-3-7-17(14)6-2-4-13(12)15(18)9-11/h3,5,7,11-13H,2,4,6,8-10H2,1H3
• InChI Key: XOYIPXJUESMOAY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.34 g/mol
• Exact Mass: 259.157228913 g/mol
• Topological Polar Surface Area (TPSA): 39.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 3.09
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8568	85.68%
Blood Brain Barrier	+	0.8879	88.79%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6459	64.59%
OATP2B1 inhibitior	-	0.8547	85.47%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9525	95.25%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	-	0.7332	73.32%
P-glycoprotein inhibitior	-	0.8789	87.89%
P-glycoprotein substrate	-	0.6862	68.62%
CYP3A4 substrate	+	0.5410	54.10%
CYP2C9 substrate	-	0.7484	74.84%
CYP2D6 substrate	-	0.8288	82.88%
CYP3A4 inhibition	-	0.8976	89.76%
CYP2C9 inhibition	-	0.7739	77.39%
CYP2C19 inhibition	-	0.5253	52.53%
CYP2D6 inhibition	-	0.7772	77.72%
CYP1A2 inhibition	+	0.6578	65.78%
CYP2C8 inhibition	-	0.8749	87.49%
CYP inhibitory promiscuity	-	0.5292	52.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6627	66.27%
Eye corrosion	-	0.9765	97.65%
Eye irritation	-	0.9398	93.98%
Skin irritation	-	0.7498	74.98%
Skin corrosion	-	0.8361	83.61%
Ames mutagenesis	-	0.5770	57.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.6237	62.37%
Acute Oral Toxicity (c)	III	0.7055	70.55%
Estrogen receptor binding	+	0.5529	55.29%
Androgen receptor binding	+	0.7241	72.41%
Thyroid receptor binding	-	0.6431	64.31%
Glucocorticoid receptor binding	-	0.4898	48.98%
Aromatase binding	-	0.5401	54.01%
PPAR gamma	-	0.7599	75.99%
Honey bee toxicity	-	0.9192	91.92%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	-	0.6406	64.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.76%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.98%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.59%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.71%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.94%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.80%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.19%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.94%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.19%	85.14%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.78%	90.24%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 163026126
• LOTUS: LTS0105410
• wikiData: Q105338023