2-hept-5-enyl-3-methyl-5,6,7,7a-tetrahydro-4aH-pyrano[2,3-b]pyrrol-4-one

Details

• Internal ID: 39d6afb8-dcef-4558-8173-63a9a740cdf8
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 2-hept-5-enyl-3-methyl-5,6,7,7a-tetrahydro-4aH-pyrano[2,3-b]pyrrol-4-one
• InChI: InChI=1S/C15H23NO2/c1-3-4-5-6-7-8-13-11(2)14(17)12-9-10-16-15(12)18-13/h3-4,12,15-16H,5-10H2,1-2H3
• InChI Key: GANAFKWGNFNFRF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₂
• Molecular Weight: 249.35 g/mol
• Exact Mass: 249.172878976 g/mol
• Topological Polar Surface Area (TPSA): 38.30 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 3
• 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	+	0.9969	99.69%
Caco-2	+	0.8394	83.94%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6046	60.46%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.7968	79.68%
OATP1B3 inhibitior	+	0.9488	94.88%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6031	60.31%
P-glycoprotein inhibitior	-	0.6943	69.43%
P-glycoprotein substrate	-	0.7124	71.24%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8774	87.74%
CYP3A4 inhibition	-	0.9670	96.70%
CYP2C9 inhibition	-	0.8895	88.95%
CYP2C19 inhibition	-	0.8535	85.35%
CYP2D6 inhibition	-	0.8811	88.11%
CYP1A2 inhibition	-	0.6278	62.78%
CYP2C8 inhibition	-	0.8495	84.95%
CYP inhibitory promiscuity	-	0.8324	83.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5784	57.84%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.9128	91.28%
Ames mutagenesis	-	0.6032	60.32%
Human Ether-a-go-go-Related Gene inhibition	+	0.7191	71.91%
Micronuclear	-	0.6100	61.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8345	83.45%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	+	0.4726	47.26%
Acute Oral Toxicity (c)	III	0.6286	62.86%
Estrogen receptor binding	-	0.5610	56.10%
Androgen receptor binding	-	0.5779	57.79%
Thyroid receptor binding	+	0.6489	64.89%
Glucocorticoid receptor binding	-	0.5434	54.34%
Aromatase binding	-	0.6924	69.24%
PPAR gamma	-	0.5993	59.93%
Honey bee toxicity	-	0.9381	93.81%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.8103	81.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	89.72%	94.80%
CHEMBL2581	P07339	Cathepsin D	88.14%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.88%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	85.96%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.66%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.06%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.89%	94.73%
CHEMBL4588	P22894	Matrix metalloproteinase 8	82.54%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.35%	91.11%
CHEMBL1902	P62942	FK506-binding protein 1A	82.29%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.19%	96.09%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.61%	96.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162865042
• LOTUS: LTS0254252
• wikiData: Q105005492