Nocapyrone H

Details

• Internal ID: 36740a82-14d8-4746-90ad-436698e79829
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-but-2-en-2-yl]-3-(2-methylpropyl)pyran-2-one
• SMILES (Canonical): CC=C(C)C1=CC=C(C(=O)O1)CC(C)C
• SMILES (Isomeric): C/C=C(\C)/C1=CC=C(C(=O)O1)CC(C)C
• InChI: InChI=1S/C13H18O2/c1-5-10(4)12-7-6-11(8-9(2)3)13(14)15-12/h5-7,9H,8H2,1-4H3/b10-5+
• InChI Key: NRPDUWHDIVSXDI-BJMVGYQFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₂
• Molecular Weight: 206.28 g/mol
• Exact Mass: 206.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9943	99.43%
Caco-2	+	0.9114	91.14%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8923	89.23%
OATP1B3 inhibitior	+	0.9650	96.50%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8423	84.23%
P-glycoprotein inhibitior	-	0.9287	92.87%
P-glycoprotein substrate	-	0.9031	90.31%
CYP3A4 substrate	-	0.6598	65.98%
CYP2C9 substrate	-	0.6057	60.57%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.8616	86.16%
CYP2C9 inhibition	-	0.6376	63.76%
CYP2C19 inhibition	+	0.5793	57.93%
CYP2D6 inhibition	-	0.8350	83.50%
CYP1A2 inhibition	+	0.7159	71.59%
CYP2C8 inhibition	-	0.9276	92.76%
CYP inhibitory promiscuity	+	0.6828	68.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7813	78.13%
Carcinogenicity (trinary)	Non-required	0.5639	56.39%
Eye corrosion	-	0.8917	89.17%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.5414	54.14%
Skin corrosion	-	0.9061	90.61%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4631	46.31%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	+	0.7923	79.23%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.6422	64.22%
Acute Oral Toxicity (c)	III	0.6761	67.61%
Estrogen receptor binding	-	0.8704	87.04%
Androgen receptor binding	-	0.6215	62.15%
Thyroid receptor binding	-	0.6551	65.51%
Glucocorticoid receptor binding	-	0.7604	76.04%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6514	65.14%
Honey bee toxicity	-	0.7954	79.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.9709	97.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.36%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.05%	83.82%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.97%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.61%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.64%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	88.25%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.19%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.37%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71604594
• LOTUS: LTS0013251
• wikiData: Q77387305