Nocapyrone J

Details

• Internal ID: 678511b7-c4a6-4a5c-b63a-db5551783b24
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-[(1S)-1-hydroxyheptyl]-6-methoxy-3,5-dimethylpyran-4-one
• InChI: InChI=1S/C15H24O4/c1-5-6-7-8-9-12(16)14-10(2)13(17)11(3)15(18-4)19-14/h12,16H,5-9H2,1-4H3/t12-/m0/s1
• InChI Key: IINKUMWDHZPLKZ-LBPRGKRZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9555	95.55%
Caco-2	+	0.8255	82.55%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7920	79.20%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9201	92.01%
OATP1B3 inhibitior	+	0.8412	84.12%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.5660	56.60%
P-glycoprotein inhibitior	-	0.8057	80.57%
P-glycoprotein substrate	-	0.8026	80.26%
CYP3A4 substrate	-	0.5058	50.58%
CYP2C9 substrate	-	0.6228	62.28%
CYP2D6 substrate	-	0.7791	77.91%
CYP3A4 inhibition	-	0.7447	74.47%
CYP2C9 inhibition	-	0.8691	86.91%
CYP2C19 inhibition	-	0.5436	54.36%
CYP2D6 inhibition	-	0.9237	92.37%
CYP1A2 inhibition	-	0.6823	68.23%
CYP2C8 inhibition	-	0.8040	80.40%
CYP inhibitory promiscuity	-	0.9046	90.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9015	90.15%
Carcinogenicity (trinary)	Non-required	0.7442	74.42%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.5812	58.12%
Skin irritation	-	0.7105	71.05%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4735	47.35%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5393	53.93%
skin sensitisation	-	0.8172	81.72%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5466	54.66%
Acute Oral Toxicity (c)	III	0.5343	53.43%
Estrogen receptor binding	+	0.5959	59.59%
Androgen receptor binding	-	0.5666	56.66%
Thyroid receptor binding	-	0.5552	55.52%
Glucocorticoid receptor binding	+	0.6423	64.23%
Aromatase binding	-	0.6899	68.99%
PPAR gamma	-	0.5304	53.04%
Honey bee toxicity	-	0.9635	96.35%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6201	62.01%
Fish aquatic toxicity	+	0.9499	94.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.25%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.76%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	88.48%	92.08%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.24%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.77%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.74%	97.21%
CHEMBL1907	P15144	Aminopeptidase N	85.59%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.91%	95.56%
CHEMBL230	P35354	Cyclooxygenase-2	84.68%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.87%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.60%	93.56%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.94%	91.81%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.98%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.52%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587341
• LOTUS: LTS0167109
• wikiData: Q77563690