Phomapyrone B

Details

• Internal ID: 534b357f-186c-40fb-97b0-81681090c8c1
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 4-hydroxy-3-methyl-6-(3-methyl-2-oxopentyl)pyran-2-one
• InChI: InChI=1S/C12H16O4/c1-4-7(2)10(13)5-9-6-11(14)8(3)12(15)16-9/h6-7,14H,4-5H2,1-3H3
• InChI Key: CRWYBXBKGMHTRM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.81
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9404	94.04%
Caco-2	+	0.8353	83.53%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8030	80.30%
OATP2B1 inhibitior	-	0.8523	85.23%
OATP1B1 inhibitior	+	0.8216	82.16%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8638	86.38%
P-glycoprotein inhibitior	-	0.9320	93.20%
P-glycoprotein substrate	-	0.9123	91.23%
CYP3A4 substrate	-	0.6416	64.16%
CYP2C9 substrate	+	0.8742	87.42%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.6378	63.78%
CYP2C9 inhibition	-	0.6596	65.96%
CYP2C19 inhibition	-	0.6275	62.75%
CYP2D6 inhibition	-	0.9031	90.31%
CYP1A2 inhibition	-	0.7337	73.37%
CYP2C8 inhibition	-	0.9123	91.23%
CYP inhibitory promiscuity	-	0.8999	89.99%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8328	83.28%
Carcinogenicity (trinary)	Non-required	0.7102	71.02%
Eye corrosion	-	0.9751	97.51%
Eye irritation	-	0.5897	58.97%
Skin irritation	-	0.7364	73.64%
Skin corrosion	-	0.8844	88.44%
Ames mutagenesis	-	0.6474	64.74%
Human Ether-a-go-go-Related Gene inhibition	-	0.6811	68.11%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	+	0.6283	62.83%
skin sensitisation	-	0.7575	75.75%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.9073	90.73%
Acute Oral Toxicity (c)	II	0.4434	44.34%
Estrogen receptor binding	-	0.7301	73.01%
Androgen receptor binding	+	0.5663	56.63%
Thyroid receptor binding	-	0.7886	78.86%
Glucocorticoid receptor binding	-	0.6113	61.13%
Aromatase binding	+	0.6769	67.69%
PPAR gamma	+	0.7052	70.52%
Honey bee toxicity	-	0.9759	97.59%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9859	98.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.49%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.38%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.12%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.71%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.26%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.19%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.91%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.40%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.31%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.19%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.13%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54676992
• LOTUS: LTS0032787
• wikiData: Q104968987