Glaucenamide

Details

• Internal ID: a956c138-98c3-46c6-a050-6a17ccac4097
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 2-[(1R)-2,6,6-trimethyl-5-oxocyclohex-2-en-1-yl]acetamide
• SMILES (Canonical): CC1=CCC(=O)C(C1CC(=O)N)(C)C
• SMILES (Isomeric): CC1=CCC(=O)C([C@@H]1CC(=O)N)(C)C
• InChI: InChI=1S/C11H17NO2/c1-7-4-5-9(13)11(2,3)8(7)6-10(12)14/h4,8H,5-6H2,1-3H3,(H2,12,14)/t8-/m1/s1
• InChI Key: DAPKZWZFZZOSES-MRVPVSSYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO₂
• Molecular Weight: 195.26 g/mol
• Exact Mass: 195.125928785 g/mol
• Topological Polar Surface Area (TPSA): 60.20 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.6532	65.32%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5161	51.61%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9018	90.18%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8974	89.74%
P-glycoprotein inhibitior	-	0.9684	96.84%
P-glycoprotein substrate	-	0.7877	78.77%
CYP3A4 substrate	-	0.5693	56.93%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8641	86.41%
CYP3A4 inhibition	-	0.8190	81.90%
CYP2C9 inhibition	-	0.6766	67.66%
CYP2C19 inhibition	-	0.6047	60.47%
CYP2D6 inhibition	-	0.8833	88.33%
CYP1A2 inhibition	-	0.8390	83.90%
CYP2C8 inhibition	-	0.9618	96.18%
CYP inhibitory promiscuity	-	0.6980	69.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6800	68.00%
Carcinogenicity (trinary)	Non-required	0.5635	56.35%
Eye corrosion	-	0.9671	96.71%
Eye irritation	-	0.6519	65.19%
Skin irritation	-	0.7012	70.12%
Skin corrosion	-	0.9034	90.34%
Ames mutagenesis	-	0.5654	56.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5475	54.75%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5673	56.73%
skin sensitisation	-	0.7200	72.00%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.6810	68.10%
Estrogen receptor binding	-	0.9379	93.79%
Androgen receptor binding	-	0.7707	77.07%
Thyroid receptor binding	-	0.9036	90.36%
Glucocorticoid receptor binding	-	0.7197	71.97%
Aromatase binding	-	0.7915	79.15%
PPAR gamma	-	0.7382	73.82%
Honey bee toxicity	-	0.9614	96.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	-	0.4262	42.62%

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	96.03%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.10%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.94%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.71%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.60%	92.94%
CHEMBL2581	P07339	Cathepsin D	81.93%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.36%	94.45%

Plants that contains it

• Fissistigma glaucescens

Cross-Links

• PubChem: 101413759
• LOTUS: LTS0227538
• wikiData: Q104973810