Phomalichenone D

Details

• Internal ID: 2658104e-4cd4-40bc-891e-629b0f039270
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 8-ethyl-7-hydroxy-5-methoxy-2-methylchromen-4-one
• InChI: InChI=1S/C13H14O4/c1-4-8-9(14)6-11(16-3)12-10(15)5-7(2)17-13(8)12/h5-6,14H,4H2,1-3H3
• InChI Key: SJWXOTQAVFEXNQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.38
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 8-ethyl-7-hydroxy-5-methoxy-2-methylchromen-4-one
• RefChem:173269
• CHEBI:226874

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.8252	82.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7449	74.49%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9772	97.72%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7858	78.58%
P-glycoprotein inhibitior	-	0.8482	84.82%
P-glycoprotein substrate	-	0.8912	89.12%
CYP3A4 substrate	-	0.5358	53.58%
CYP2C9 substrate	-	0.6302	63.02%
CYP2D6 substrate	-	0.7913	79.13%
CYP3A4 inhibition	-	0.8737	87.37%
CYP2C9 inhibition	-	0.6940	69.40%
CYP2C19 inhibition	+	0.6793	67.93%
CYP2D6 inhibition	-	0.8905	89.05%
CYP1A2 inhibition	+	0.8920	89.20%
CYP2C8 inhibition	-	0.6710	67.10%
CYP inhibitory promiscuity	+	0.6065	60.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.6611	66.11%
Eye corrosion	-	0.9777	97.77%
Eye irritation	+	0.9291	92.91%
Skin irritation	-	0.7913	79.13%
Skin corrosion	-	0.9803	98.03%
Ames mutagenesis	+	0.5236	52.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.5286	52.86%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9240	92.40%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.6707	67.07%
Acute Oral Toxicity (c)	II	0.4990	49.90%
Estrogen receptor binding	+	0.6790	67.90%
Androgen receptor binding	+	0.6501	65.01%
Thyroid receptor binding	-	0.6181	61.81%
Glucocorticoid receptor binding	+	0.5586	55.86%
Aromatase binding	-	0.4900	49.00%
PPAR gamma	+	0.5424	54.24%
Honey bee toxicity	-	0.8941	89.41%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9275	92.75%

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	94.74%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.43%	94.00%
CHEMBL2581	P07339	Cathepsin D	92.31%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.73%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.26%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.75%	93.99%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.50%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.01%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.88%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.81%	89.00%
CHEMBL3194	P02766	Transthyretin	80.47%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589548
• LOTUS: LTS0021477
• wikiData: Q104197369