Engyodontiumone A

Details

• Internal ID: c829cf9f-f4a1-46c6-abd7-4dbeae82fbf6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl 8-hydroxy-6-(hydroxymethyl)-2-methoxy-9-oxoxanthene-1-carboxylate
• InChI: InChI=1S/C17H14O7/c1-22-10-3-4-11-14(15(10)17(21)23-2)16(20)13-9(19)5-8(7-18)6-12(13)24-11/h3-6,18-19H,7H2,1-2H3
• InChI Key: LIPBAIRNIBQWHJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.94
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8202	82.02%
Caco-2	+	0.5065	50.65%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7849	78.49%
OATP2B1 inhibitior	-	0.5726	57.26%
OATP1B1 inhibitior	+	0.8706	87.06%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6142	61.42%
P-glycoprotein inhibitior	-	0.6044	60.44%
P-glycoprotein substrate	-	0.6801	68.01%
CYP3A4 substrate	+	0.5576	55.76%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8549	85.49%
CYP3A4 inhibition	-	0.7896	78.96%
CYP2C9 inhibition	+	0.7381	73.81%
CYP2C19 inhibition	-	0.6356	63.56%
CYP2D6 inhibition	-	0.8556	85.56%
CYP1A2 inhibition	-	0.5762	57.62%
CYP2C8 inhibition	+	0.6684	66.84%
CYP inhibitory promiscuity	+	0.5281	52.81%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.7392	73.92%
Eye corrosion	-	0.9819	98.19%
Eye irritation	+	0.6656	66.56%
Skin irritation	-	0.8258	82.58%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	+	0.6636	66.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7126	71.26%
Micronuclear	+	0.6874	68.74%
Hepatotoxicity	-	0.6271	62.71%
skin sensitisation	-	0.9414	94.14%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7562	75.62%
Acute Oral Toxicity (c)	III	0.4673	46.73%
Estrogen receptor binding	+	0.8423	84.23%
Androgen receptor binding	+	0.7656	76.56%
Thyroid receptor binding	-	0.6153	61.53%
Glucocorticoid receptor binding	+	0.8439	84.39%
Aromatase binding	+	0.7463	74.63%
PPAR gamma	+	0.7079	70.79%
Honey bee toxicity	-	0.9330	93.30%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9179	91.79%

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	94.17%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.88%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.62%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	92.23%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.78%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.41%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.23%	96.09%
CHEMBL2535	P11166	Glucose transporter	87.40%	98.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.32%	93.99%
CHEMBL3401	O75469	Pregnane X receptor	84.86%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.02%	85.14%
CHEMBL3194	P02766	Transthyretin	82.56%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.88%	96.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.00%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.66%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583265
• LOTUS: LTS0084746
• wikiData: Q75057938