Nocapyrone L

Details

• Internal ID: 77fd4fb9-8fc4-414d-9b8a-befb66ca02a3
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-(5-methylheptyl)pyran-4-one
• SMILES (Canonical): CCC(C)CCCCC1=C(C(=O)C(=C(O1)OC)C)C
• SMILES (Isomeric): CCC(C)CCCCC1=C(C(=O)C(=C(O1)OC)C)C
• InChI: InChI=1S/C16H26O3/c1-6-11(2)9-7-8-10-14-12(3)15(17)13(4)16(18-5)19-14/h11H,6-10H2,1-5H3
• InChI Key: BGZQVGVGWJIOHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₃
• Molecular Weight: 266.38 g/mol
• Exact Mass: 266.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 4.02
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9920	99.20%
Caco-2	+	0.8898	88.98%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7189	71.89%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9580	95.80%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.5698	56.98%
P-glycoprotein inhibitior	-	0.7691	76.91%
P-glycoprotein substrate	-	0.7248	72.48%
CYP3A4 substrate	+	0.5158	51.58%
CYP2C9 substrate	-	0.6103	61.03%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.9011	90.11%
CYP2C9 inhibition	-	0.8564	85.64%
CYP2C19 inhibition	+	0.6464	64.64%
CYP2D6 inhibition	-	0.9099	90.99%
CYP1A2 inhibition	-	0.5296	52.96%
CYP2C8 inhibition	-	0.8602	86.02%
CYP inhibitory promiscuity	-	0.7324	73.24%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7106	71.06%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.5935	59.35%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.8064	80.64%
Human Ether-a-go-go-Related Gene inhibition	+	0.6899	68.99%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5474	54.74%
skin sensitisation	-	0.7944	79.44%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.4697	46.97%
Acute Oral Toxicity (c)	III	0.6361	63.61%
Estrogen receptor binding	+	0.6138	61.38%
Androgen receptor binding	-	0.5397	53.97%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	+	0.5772	57.72%
Aromatase binding	+	0.5308	53.08%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9197	91.97%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9728	97.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.23%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.82%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.95%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.59%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.48%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	85.22%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.13%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.61%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588081
• LOTUS: LTS0074928
• wikiData: Q104935814