3-Methoxyepicoccone

Details

• Internal ID: f99323a5-1cff-4093-afeb-7048fc9c8a95
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: 4,5,6-trihydroxy-3-methoxy-7-methyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=C2C(=C(C(=C1O)O)O)C(OC2=O)OC
• SMILES (Isomeric): CC1=C2C(=C(C(=C1O)O)O)C(OC2=O)OC
• InChI: InChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)10(15-2)16-9(4)14/h10-13H,1-2H3
• InChI Key: ZIXMNQSBUBOERM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₆
• Molecular Weight: 226.18 g/mol
• Exact Mass: 226.04773803 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9136	91.36%
Caco-2	-	0.8583	85.83%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8372	83.72%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9607	96.07%
P-glycoprotein inhibitior	-	0.9049	90.49%
P-glycoprotein substrate	-	0.9553	95.53%
CYP3A4 substrate	+	0.5333	53.33%
CYP2C9 substrate	-	0.6000	60.00%
CYP2D6 substrate	-	0.8602	86.02%
CYP3A4 inhibition	-	0.6863	68.63%
CYP2C9 inhibition	-	0.9039	90.39%
CYP2C19 inhibition	-	0.7191	71.91%
CYP2D6 inhibition	-	0.8807	88.07%
CYP1A2 inhibition	+	0.5759	57.59%
CYP2C8 inhibition	-	0.8529	85.29%
CYP inhibitory promiscuity	-	0.6136	61.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9140	91.40%
Carcinogenicity (trinary)	Non-required	0.5556	55.56%
Eye corrosion	-	0.9377	93.77%
Eye irritation	+	0.5839	58.39%
Skin irritation	-	0.6347	63.47%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6687	66.87%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.7500	75.00%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5656	56.56%
Acute Oral Toxicity (c)	III	0.4021	40.21%
Estrogen receptor binding	+	0.6537	65.37%
Androgen receptor binding	-	0.5085	50.85%
Thyroid receptor binding	-	0.5924	59.24%
Glucocorticoid receptor binding	+	0.5675	56.75%
Aromatase binding	-	0.7137	71.37%
PPAR gamma	-	0.6259	62.59%
Honey bee toxicity	-	0.8189	81.89%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8661	86.61%

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	93.22%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.57%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.49%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	90.03%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.32%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.48%	98.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.94%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.77%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586575
• LOTUS: LTS0215216
• wikiData: Q77509440