3-methoxyepicoccone B

Details

• Internal ID: 21601cb8-0bb1-4468-b699-7e4b15ab8041
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 5,6,7-trihydroxy-3-methoxy-4-methyl-3H-2-benzofuran-1-one
• SMILES (Canonical): CC1=C2C(OC(=O)C2=C(C(=C1O)O)O)OC
• SMILES (Isomeric): CC1=C2C(OC(=O)C2=C(C(=C1O)O)O)OC
• InChI: InChI=1S/C10H10O6/c1-3-4-5(7(12)8(13)6(3)11)9(14)16-10(4)15-2/h10-13H,1-2H3
• InChI Key: PZBSSTRXBNWBNX-UHFFFAOYSA-N
• Popularity: 1 reference 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: 1.20
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 1

Synonyms

• 3-methoxyepicoccone B
• BDBM50445472

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9136	91.36%
Caco-2	-	0.8582	85.82%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6090	60.90%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8522	85.22%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9722	97.22%
P-glycoprotein inhibitior	-	0.8934	89.34%
P-glycoprotein substrate	-	0.9293	92.93%
CYP3A4 substrate	-	0.5069	50.69%
CYP2C9 substrate	-	0.5830	58.30%
CYP2D6 substrate	-	0.8706	87.06%
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	-	0.8447	84.47%
CYP inhibitory promiscuity	-	0.6136	61.36%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9140	91.40%
Carcinogenicity (trinary)	Non-required	0.5556	55.56%
Eye corrosion	-	0.9377	93.77%
Eye irritation	+	0.7359	73.59%
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	-	0.6474	64.74%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7500	75.00%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5338	53.38%
Acute Oral Toxicity (c)	III	0.4021	40.21%
Estrogen receptor binding	+	0.6932	69.32%
Androgen receptor binding	+	0.5369	53.69%
Thyroid receptor binding	-	0.6048	60.48%
Glucocorticoid receptor binding	+	0.6215	62.15%
Aromatase binding	-	0.6793	67.93%
PPAR gamma	-	0.5926	59.26%
Honey bee toxicity	-	0.8418	84.18%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
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	94.09%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.62%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.74%	93.65%
CHEMBL2581	P07339	Cathepsin D	82.59%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	80.08%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76310169
• LOTUS: LTS0162160
• wikiData: Q104195584