[3-Methyl-5-oxo-5-[(2,4,5-trimethyl-3-oxofuran-2-yl)amino]pent-3-enyl] acetate

Details

• Internal ID: 023ea03a-7667-4016-8844-53fc78fe45eb
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: [3-methyl-5-oxo-5-[(2,4,5-trimethyl-3-oxofuran-2-yl)amino]pent-3-enyl] acetate
• SMILES (Canonical): CC1=C(OC(C1=O)(C)NC(=O)C=C(C)CCOC(=O)C)C
• SMILES (Isomeric): CC1=C(OC(C1=O)(C)NC(=O)C=C(C)CCOC(=O)C)C
• InChI: InChI=1S/C15H21NO5/c1-9(6-7-20-12(4)17)8-13(18)16-15(5)14(19)10(2)11(3)21-15/h8H,6-7H2,1-5H3,(H,16,18)
• InChI Key: LNXFKXGYRFJRIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₅
• Molecular Weight: 295.33 g/mol
• Exact Mass: 295.14197277 g/mol
• Topological Polar Surface Area (TPSA): 81.70 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.61
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7937	79.37%
Caco-2	+	0.6612	66.12%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6112	61.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8840	88.40%
OATP1B3 inhibitior	+	0.9306	93.06%
MATE1 inhibitior	-	0.7018	70.18%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7008	70.08%
P-glycoprotein inhibitior	-	0.8622	86.22%
P-glycoprotein substrate	-	0.8379	83.79%
CYP3A4 substrate	+	0.5961	59.61%
CYP2C9 substrate	-	0.7940	79.40%
CYP2D6 substrate	-	0.8808	88.08%
CYP3A4 inhibition	-	0.7537	75.37%
CYP2C9 inhibition	-	0.6844	68.44%
CYP2C19 inhibition	-	0.6696	66.96%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.7262	72.62%
CYP2C8 inhibition	-	0.7334	73.34%
CYP inhibitory promiscuity	-	0.5830	58.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Non-required	0.5812	58.12%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.7597	75.97%
Skin irritation	-	0.7200	72.00%
Skin corrosion	-	0.9258	92.58%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4258	42.58%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8549	85.49%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7484	74.84%
Acute Oral Toxicity (c)	III	0.6297	62.97%
Estrogen receptor binding	-	0.5705	57.05%
Androgen receptor binding	+	0.5758	57.58%
Thyroid receptor binding	+	0.5216	52.16%
Glucocorticoid receptor binding	-	0.5289	52.89%
Aromatase binding	+	0.5306	53.06%
PPAR gamma	+	0.5482	54.82%
Honey bee toxicity	-	0.8698	86.98%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8256	82.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.82%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.30%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	92.90%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.83%	99.17%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.50%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.38%	85.30%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.88%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	80.92%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.79%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.02%	99.23%

Plants that contains it

• Averrhoa carambola

Cross-Links

• PubChem: 163066070
• LOTUS: LTS0019284
• wikiData: Q105349866