Nocapyrone B

Details

• Internal ID: 3938d7fe-69c1-46cf-be46-daa51ba988c2
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 2-methoxy-3,5-dimethyl-6-(5-methylhexyl)pyran-4-one
• SMILES (Canonical): CC1=C(OC(=C(C1=O)C)OC)CCCCC(C)C
• SMILES (Isomeric): CC1=C(OC(=C(C1=O)C)OC)CCCCC(C)C
• InChI: InChI=1S/C15H24O3/c1-10(2)8-6-7-9-13-11(3)14(16)12(4)15(17-5)18-13/h10H,6-9H2,1-5H3
• InChI Key: CQZKGVGLZIZBMC-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₃
• Molecular Weight: 252.35 g/mol
• Exact Mass: 252.17254462 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• Marinactinone A
• CHEMBL1215876

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9871	98.71%
Caco-2	+	0.8537	85.37%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8635	86.35%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.9432	94.32%
OATP1B3 inhibitior	+	0.9582	95.82%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7221	72.21%
P-glycoprotein inhibitior	-	0.7727	77.27%
P-glycoprotein substrate	-	0.7548	75.48%
CYP3A4 substrate	+	0.5152	51.52%
CYP2C9 substrate	-	0.6103	61.03%
CYP2D6 substrate	-	0.8030	80.30%
CYP3A4 inhibition	-	0.8925	89.25%
CYP2C9 inhibition	-	0.7339	73.39%
CYP2C19 inhibition	-	0.5226	52.26%
CYP2D6 inhibition	-	0.8640	86.40%
CYP1A2 inhibition	+	0.5358	53.58%
CYP2C8 inhibition	-	0.9240	92.40%
CYP inhibitory promiscuity	-	0.8072	80.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6871	68.71%
Eye corrosion	-	0.9400	94.00%
Eye irritation	+	0.6052	60.52%
Skin irritation	-	0.7686	76.86%
Skin corrosion	-	0.9683	96.83%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4872	48.72%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5349	53.49%
skin sensitisation	-	0.7772	77.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.5303	53.03%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	+	0.4519	45.19%
Acute Oral Toxicity (c)	III	0.7264	72.64%
Estrogen receptor binding	-	0.5670	56.70%
Androgen receptor binding	-	0.5837	58.37%
Thyroid receptor binding	-	0.5241	52.41%
Glucocorticoid receptor binding	+	0.5795	57.95%
Aromatase binding	+	0.5995	59.95%
PPAR gamma	+	0.5730	57.30%
Honey bee toxicity	-	0.9097	90.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9412	94.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.44%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	91.39%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.17%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.63%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.44%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.37%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.78%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.28%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.82%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	80.14%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46919491
• LOTUS: LTS0132125
• wikiData: Q75057943