(4R,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione

Details

• Internal ID: c4137e68-ae0f-4544-87bf-3c25c9e14705
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Tertiary carboxylic acid amides
• IUPAC Name: (4R,6R)-6-methyl-9-azatricyclo[7.4.3.04,13]hexadec-1(13)-ene-2,8-dione
• SMILES (Canonical): CC1CC2CC(=O)C3=C2CCCN(CCC3)C(=O)C1
• SMILES (Isomeric): C[C@@H]1C[C@@H]2CC(=O)C3=C2CCCN(CCC3)C(=O)C1
• InChI: InChI=1S/C16H23NO2/c1-11-8-12-10-15(18)14-5-3-7-17(16(19)9-11)6-2-4-13(12)14/h11-12H,2-10H2,1H3/t11-,12-/m1/s1
• InChI Key: YPKNWWHNAWQDKM-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₂
• Molecular Weight: 261.36 g/mol
• Exact Mass: 261.172878976 g/mol
• Topological Polar Surface Area (TPSA): 37.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.70
• H-Bond Acceptor: 2
• 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	+	0.9905	99.05%
Caco-2	+	0.8706	87.06%
Blood Brain Barrier	+	0.9379	93.79%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4645	46.45%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9562	95.62%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.6000	60.00%
BSEP inhibitior	-	0.6606	66.06%
P-glycoprotein inhibitior	-	0.9190	91.90%
P-glycoprotein substrate	-	0.6824	68.24%
CYP3A4 substrate	+	0.5134	51.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.8948	89.48%
CYP2C9 inhibition	-	0.7762	77.62%
CYP2C19 inhibition	-	0.6345	63.45%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	-	0.7303	73.03%
CYP2C8 inhibition	-	0.9592	95.92%
CYP inhibitory promiscuity	-	0.8684	86.84%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4366	43.66%
Eye corrosion	-	0.9488	94.88%
Eye irritation	+	0.6935	69.35%
Skin irritation	-	0.7261	72.61%
Skin corrosion	-	0.8616	86.16%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3842	38.42%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7733	77.33%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5657	56.57%
Acute Oral Toxicity (c)	III	0.6669	66.69%
Estrogen receptor binding	-	0.8056	80.56%
Androgen receptor binding	+	0.5511	55.11%
Thyroid receptor binding	-	0.6431	64.31%
Glucocorticoid receptor binding	-	0.6871	68.71%
Aromatase binding	-	0.7932	79.32%
PPAR gamma	-	0.8259	82.59%
Honey bee toxicity	-	0.8880	88.80%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.7498	74.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.69%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.52%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	91.26%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.28%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.07%	93.40%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.90%	96.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.71%	93.04%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.49%	90.24%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.74%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.28%	90.71%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.89%	90.71%

Plants that contains it

• Huperzia serrata

Cross-Links

• PubChem: 101372154
• LOTUS: LTS0249750
• wikiData: Q105351723