Engyodontiumone D

Details

• Internal ID: 39b6cb84-0318-4883-85ef-758e15e8de64
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: methyl (1R,2R,3S)-2,3,8-trihydroxy-6-methyl-9-oxo-1,2,3,4-tetrahydroxanthene-1-carboxylate
• InChI: InChI=1S/C16H16O7/c1-6-3-7(17)11-9(4-6)23-10-5-8(18)14(19)13(16(21)22-2)12(10)15(11)20/h3-4,8,13-14,17-19H,5H2,1-2H3/t8-,13+,14-/m0/s1
• InChI Key: UGJKECHXCXKYNU-PCTYZZJISA-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): 113.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 7
• 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	+	0.8821	88.21%
Caco-2	-	0.5850	58.50%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6084	60.84%
OATP2B1 inhibitior	-	0.7159	71.59%
OATP1B1 inhibitior	+	0.9071	90.71%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5559	55.59%
P-glycoprotein inhibitior	-	0.7523	75.23%
P-glycoprotein substrate	-	0.6492	64.92%
CYP3A4 substrate	+	0.6224	62.24%
CYP2C9 substrate	+	0.8250	82.50%
CYP2D6 substrate	-	0.8577	85.77%
CYP3A4 inhibition	-	0.9347	93.47%
CYP2C9 inhibition	-	0.9693	96.93%
CYP2C19 inhibition	-	0.9486	94.86%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.5539	55.39%
CYP2C8 inhibition	-	0.7245	72.45%
CYP inhibitory promiscuity	-	0.9744	97.44%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6514	65.14%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.7741	77.41%
Skin irritation	-	0.7566	75.66%
Skin corrosion	-	0.9422	94.22%
Ames mutagenesis	+	0.5136	51.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.8255	82.55%
Micronuclear	+	0.8459	84.59%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.9162	91.62%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.5544	55.44%
Acute Oral Toxicity (c)	III	0.5008	50.08%
Estrogen receptor binding	+	0.6337	63.37%
Androgen receptor binding	+	0.7064	70.64%
Thyroid receptor binding	-	0.6784	67.84%
Glucocorticoid receptor binding	+	0.8084	80.84%
Aromatase binding	-	0.6610	66.10%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8269	82.69%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8759	87.59%

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	99.13%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.09%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.62%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.22%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.58%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.85%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.47%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.69%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.58%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	87.76%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.13%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.33%	96.09%
CHEMBL2535	P11166	Glucose transporter	83.43%	98.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.78%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.28%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585273
• LOTUS: LTS0115979
• wikiData: Q77387278