Phomenin B

Details

• Internal ID: ca14ac74-7b36-476a-8319-e60ad65c97dc
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-methoxy-3-methyl-6-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]pyran-2-one
• InChI: InChI=1S/C14H18O3/c1-6-9(2)7-10(3)12-8-13(16-5)11(4)14(15)17-12/h6-8H,1-5H3/b9-6-,10-7+
• InChI Key: SHJHZIUPBJKXFY-PCCLLEMOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.33
• 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	+	0.9929	99.29%
Caco-2	+	0.8133	81.33%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8035	80.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9832	98.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5577	55.77%
P-glycoprotein inhibitior	-	0.7194	71.94%
P-glycoprotein substrate	-	0.9009	90.09%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6657	66.57%
CYP2D6 substrate	-	0.8580	85.80%
CYP3A4 inhibition	-	0.8922	89.22%
CYP2C9 inhibition	-	0.9396	93.96%
CYP2C19 inhibition	+	0.7648	76.48%
CYP2D6 inhibition	-	0.9579	95.79%
CYP1A2 inhibition	+	0.6803	68.03%
CYP2C8 inhibition	-	0.7352	73.52%
CYP inhibitory promiscuity	+	0.7629	76.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8358	83.58%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.8119	81.19%
Eye irritation	-	0.5059	50.59%
Skin irritation	-	0.5334	53.34%
Skin corrosion	-	0.9862	98.62%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6590	65.90%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8088	80.88%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.7595	75.95%
Acute Oral Toxicity (c)	III	0.6305	63.05%
Estrogen receptor binding	+	0.6856	68.56%
Androgen receptor binding	-	0.5613	56.13%
Thyroid receptor binding	-	0.5290	52.90%
Glucocorticoid receptor binding	+	0.6072	60.72%
Aromatase binding	+	0.8521	85.21%
PPAR gamma	+	0.6851	68.51%
Honey bee toxicity	-	0.7877	78.77%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9286	92.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.66%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.67%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.46%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.19%	85.14%
CHEMBL2581	P07339	Cathepsin D	88.94%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.96%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.53%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.69%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.29%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.49%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.51%	83.82%
CHEMBL2535	P11166	Glucose transporter	81.50%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102217555
• LOTUS: LTS0145428
• wikiData: Q75067119