Epicoccalone

Details

• Internal ID: 00e7bd55-efb3-4427-a927-dc68517412d0
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7,8-dihydroxycoumarins
• IUPAC Name: 1-[7,8-dihydroxy-5-(hydroxymethyl)-6-methyl-2-oxochromen-3-yl]-2-methylbutane-1,3-dione
• InChI: InChI=1S/C16H16O7/c1-6(8(3)18)12(19)10-4-9-11(5-17)7(2)13(20)14(21)15(9)23-16(10)22/h4,6,17,20-21H,5H2,1-3H3
• InChI Key: KBIBOGJFVZOKCH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₇
• Molecular Weight: 320.29 g/mol
• Exact Mass: 320.08960285 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7279	72.79%
Caco-2	+	0.5213	52.13%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6671	66.71%
OATP2B1 inhibitior	-	0.7004	70.04%
OATP1B1 inhibitior	+	0.7573	75.73%
OATP1B3 inhibitior	+	0.8989	89.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6383	63.83%
P-glycoprotein inhibitior	-	0.8981	89.81%
P-glycoprotein substrate	-	0.7288	72.88%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5551	55.51%
CYP2D6 substrate	-	0.8625	86.25%
CYP3A4 inhibition	-	0.9498	94.98%
CYP2C9 inhibition	-	0.7629	76.29%
CYP2C19 inhibition	-	0.8925	89.25%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	+	0.5307	53.07%
CYP2C8 inhibition	-	0.8246	82.46%
CYP inhibitory promiscuity	-	0.8889	88.89%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7409	74.09%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.7131	71.31%
Skin irritation	-	0.7763	77.63%
Skin corrosion	-	0.9495	94.95%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5848	58.48%
Micronuclear	-	0.5026	50.26%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.9012	90.12%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.9365	93.65%
Acute Oral Toxicity (c)	III	0.4818	48.18%
Estrogen receptor binding	-	0.5319	53.19%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6628	66.28%
Glucocorticoid receptor binding	+	0.6137	61.37%
Aromatase binding	+	0.5207	52.07%
PPAR gamma	+	0.7800	78.00%
Honey bee toxicity	-	0.9215	92.15%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9712	97.12%

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	99.07%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.69%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.44%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	89.45%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.31%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.24%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.67%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.04%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.04%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.82%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25000688
• LOTUS: LTS0088769
• wikiData: Q77564397