Phomalichenone A

Details

• Internal ID: 37cebb50-8015-40bd-b6da-ec9a90d30fad
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: (E)-1-(3-ethyl-2,4-dihydroxy-6-methoxyphenyl)but-2-en-1-one
• InChI: InChI=1S/C13H16O4/c1-4-6-9(14)12-11(17-3)7-10(15)8(5-2)13(12)16/h4,6-7,15-16H,5H2,1-3H3/b6-4+
• InChI Key: BRDWSHDBOUZLKP-GQCTYLIASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• BS-1509

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	+	0.8272	82.72%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8056	80.56%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.7779	77.79%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7686	76.86%
P-glycoprotein inhibitior	-	0.9280	92.80%
P-glycoprotein substrate	-	0.8465	84.65%
CYP3A4 substrate	-	0.5726	57.26%
CYP2C9 substrate	-	0.7875	78.75%
CYP2D6 substrate	-	0.8322	83.22%
CYP3A4 inhibition	-	0.5592	55.92%
CYP2C9 inhibition	-	0.6522	65.22%
CYP2C19 inhibition	+	0.5895	58.95%
CYP2D6 inhibition	-	0.8662	86.62%
CYP1A2 inhibition	+	0.5351	53.51%
CYP2C8 inhibition	+	0.5103	51.03%
CYP inhibitory promiscuity	+	0.6597	65.97%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7688	76.88%
Carcinogenicity (trinary)	Non-required	0.7294	72.94%
Eye corrosion	-	0.8826	88.26%
Eye irritation	+	0.8514	85.14%
Skin irritation	-	0.6872	68.72%
Skin corrosion	-	0.9145	91.45%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4268	42.68%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.4785	47.85%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.7874	78.74%
Acute Oral Toxicity (c)	III	0.7295	72.95%
Estrogen receptor binding	+	0.8411	84.11%
Androgen receptor binding	-	0.5499	54.99%
Thyroid receptor binding	-	0.5409	54.09%
Glucocorticoid receptor binding	+	0.6479	64.79%
Aromatase binding	-	0.6617	66.17%
PPAR gamma	+	0.5360	53.60%
Honey bee toxicity	-	0.9349	93.49%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7255	72.55%
Fish aquatic toxicity	+	0.9619	96.19%

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	95.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.15%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.18%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.63%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.09%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.51%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.09%	97.21%
CHEMBL4208	P20618	Proteasome component C5	83.93%	90.00%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	83.26%	98.11%
CHEMBL3194	P02766	Transthyretin	83.26%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.56%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	81.34%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.18%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.12%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589545
• LOTUS: LTS0238106
• wikiData: Q104944741