Novaezelandin A

Details

• Internal ID: a2b106c5-cd4d-4aeb-a100-29915822c041
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 5-[(E)-but-2-enyl]-4-methoxy-6-methylpyran-2-one
• SMILES (Canonical): CC=CCC1=C(OC(=O)C=C1OC)C
• SMILES (Isomeric): C/C=C/CC1=C(OC(=O)C=C1OC)C
• InChI: InChI=1S/C11H14O3/c1-4-5-6-9-8(2)14-11(12)7-10(9)13-3/h4-5,7H,6H2,1-3H3/b5-4+
• InChI Key: VAYLEZJOSRUKOK-SNAWJCMRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 3
• 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	+	0.9918	99.18%
Caco-2	+	0.6604	66.04%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7633	76.33%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8645	86.45%
OATP1B3 inhibitior	+	0.9669	96.69%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7436	74.36%
P-glycoprotein inhibitior	-	0.9573	95.73%
P-glycoprotein substrate	-	0.9220	92.20%
CYP3A4 substrate	-	0.6255	62.55%
CYP2C9 substrate	-	0.5914	59.14%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.9379	93.79%
CYP2C9 inhibition	-	0.9371	93.71%
CYP2C19 inhibition	-	0.6063	60.63%
CYP2D6 inhibition	-	0.9323	93.23%
CYP1A2 inhibition	-	0.5256	52.56%
CYP2C8 inhibition	-	0.8092	80.92%
CYP inhibitory promiscuity	+	0.6099	60.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.8487	84.87%
Eye irritation	+	0.6871	68.71%
Skin irritation	-	0.6104	61.04%
Skin corrosion	-	0.9743	97.43%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4108	41.08%
Micronuclear	-	0.6541	65.41%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8085	80.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.8216	82.16%
Acute Oral Toxicity (c)	III	0.6877	68.77%
Estrogen receptor binding	-	0.8915	89.15%
Androgen receptor binding	-	0.5429	54.29%
Thyroid receptor binding	-	0.8605	86.05%
Glucocorticoid receptor binding	-	0.7735	77.35%
Aromatase binding	-	0.7704	77.04%
PPAR gamma	-	0.6115	61.15%
Honey bee toxicity	-	0.8938	89.38%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9455	94.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.54%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.82%	96.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.68%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.26%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.06%	97.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.93%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.56%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	86.19%	93.18%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.25%	90.24%
CHEMBL2581	P07339	Cathepsin D	84.82%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	84.71%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL1907	P15144	Aminopeptidase N	84.28%	93.31%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.86%	89.34%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 101379190
• LOTUS: LTS0258427
• wikiData: Q104402109