Asenjonamide C

Details

• Internal ID: 97cbc4fd-f582-4c06-8792-22b6876bfa2f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-amino-4-butyl-2,5-dimethylcyclopent-4-ene-1,3-dione
• SMILES (Canonical): CCCCC1=C(C(=O)C(C1=O)(C)N)C
• SMILES (Isomeric): CCCCC1=C(C(=O)C(C1=O)(C)N)C
• InChI: InChI=1S/C11H17NO2/c1-4-5-6-8-7(2)9(13)11(3,12)10(8)14/h4-6,12H2,1-3H3
• InChI Key: UQRSYVCLSGPJKJ-UHFFFAOYSA-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: 1.60
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.9046	90.46%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5411	54.11%
OATP2B1 inhibitior	-	0.8492	84.92%
OATP1B1 inhibitior	+	0.9203	92.03%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8877	88.77%
P-glycoprotein inhibitior	-	0.9729	97.29%
P-glycoprotein substrate	-	0.8432	84.32%
CYP3A4 substrate	-	0.5708	57.08%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.7466	74.66%
CYP3A4 inhibition	-	0.7429	74.29%
CYP2C9 inhibition	-	0.7292	72.92%
CYP2C19 inhibition	-	0.6391	63.91%
CYP2D6 inhibition	-	0.8112	81.12%
CYP1A2 inhibition	-	0.5460	54.60%
CYP2C8 inhibition	-	0.8676	86.76%
CYP inhibitory promiscuity	+	0.5498	54.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4497	44.97%
Eye corrosion	-	0.9693	96.93%
Eye irritation	-	0.5721	57.21%
Skin irritation	-	0.6150	61.50%
Skin corrosion	-	0.8389	83.89%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5606	56.06%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.6573	65.73%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6745	67.45%
Acute Oral Toxicity (c)	III	0.5409	54.09%
Estrogen receptor binding	-	0.9211	92.11%
Androgen receptor binding	-	0.7145	71.45%
Thyroid receptor binding	-	0.6702	67.02%
Glucocorticoid receptor binding	-	0.8662	86.62%
Aromatase binding	-	0.8561	85.61%
PPAR gamma	-	0.8291	82.91%
Honey bee toxicity	-	0.9793	97.93%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	+	0.5948	59.48%
Fish aquatic toxicity	+	0.7967	79.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.63%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.64%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	86.54%	93.31%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.89%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.39%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	80.43%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.24%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589509
• LOTUS: LTS0093170
• wikiData: Q104198700