Phomapyrone F

Details

• Internal ID: d216e530-af31-4d16-9d95-f3f8bc4367f1
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4-methoxy-3,5,6,8-tetramethylchromen-2-one
• SMILES (Canonical): CC1=CC(=C2C(=C1C)C(=C(C(=O)O2)C)OC)C
• SMILES (Isomeric): CC1=CC(=C2C(=C1C)C(=C(C(=O)O2)C)OC)C
• InChI: InChI=1S/C14H16O3/c1-7-6-8(2)12-11(9(7)3)13(16-5)10(4)14(15)17-12/h6H,1-5H3
• InChI Key: BIYUGWIVMCEIMP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.04
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.5710	57.10%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6722	67.22%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9288	92.88%
OATP1B3 inhibitior	+	0.9926	99.26%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.6388	63.88%
P-glycoprotein inhibitior	-	0.8265	82.65%
P-glycoprotein substrate	-	0.9486	94.86%
CYP3A4 substrate	-	0.5833	58.33%
CYP2C9 substrate	-	0.7010	70.10%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.9222	92.22%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.7030	70.30%
CYP2D6 inhibition	-	0.9603	96.03%
CYP1A2 inhibition	+	0.9812	98.12%
CYP2C8 inhibition	-	0.8471	84.71%
CYP inhibitory promiscuity	+	0.5351	53.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5637	56.37%
Eye corrosion	-	0.9173	91.73%
Eye irritation	+	0.6051	60.51%
Skin irritation	-	0.6859	68.59%
Skin corrosion	-	0.9889	98.89%
Ames mutagenesis	+	0.5299	52.99%
Human Ether-a-go-go-Related Gene inhibition	-	0.6531	65.31%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9419	94.19%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7961	79.61%
Acute Oral Toxicity (c)	II	0.5528	55.28%
Estrogen receptor binding	-	0.6173	61.73%
Androgen receptor binding	+	0.5428	54.28%
Thyroid receptor binding	-	0.7030	70.30%
Glucocorticoid receptor binding	-	0.6546	65.46%
Aromatase binding	+	0.5555	55.55%
PPAR gamma	-	0.6133	61.33%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9445	94.45%

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	94.17%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.32%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.68%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.20%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.55%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.22%	93.65%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.87%	96.00%
CHEMBL4040	P28482	MAP kinase ERK2	83.53%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21580461
• LOTUS: LTS0233321
• wikiData: Q77374061