5-Ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,16-pentaene-4,15-dione

Details

• Internal ID: dce874a6-7183-453c-9d3d-3720256c49ad
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 5-ethyl-16-methyl-3,11,14-trioxatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),5,8,16-pentaene-4,15-dione
• InChI: InChI=1S/C17H14O5/c1-3-9-6-10-4-5-11-14(15(10)22-17(9)19)13-8(2)16(18)21-12(13)7-20-11/h4-6,12H,3,7H2,1-2H3
• InChI Key: RQENPPHJKASPOY-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₅
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.6129	61.29%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8425	84.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9370	93.70%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7861	78.61%
P-glycoprotein inhibitior	-	0.6213	62.13%
P-glycoprotein substrate	-	0.7850	78.50%
CYP3A4 substrate	-	0.5119	51.19%
CYP2C9 substrate	-	0.6141	61.41%
CYP2D6 substrate	-	0.8509	85.09%
CYP3A4 inhibition	-	0.5123	51.23%
CYP2C9 inhibition	+	0.8453	84.53%
CYP2C19 inhibition	+	0.8469	84.69%
CYP2D6 inhibition	-	0.9044	90.44%
CYP1A2 inhibition	+	0.6699	66.99%
CYP2C8 inhibition	-	0.5709	57.09%
CYP inhibitory promiscuity	+	0.8367	83.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5011	50.11%
Eye corrosion	-	0.9861	98.61%
Eye irritation	-	0.9583	95.83%
Skin irritation	-	0.7275	72.75%
Skin corrosion	-	0.9365	93.65%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4420	44.20%
Micronuclear	+	0.5759	57.59%
Hepatotoxicity	+	0.6177	61.77%
skin sensitisation	-	0.5959	59.59%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.8039	80.39%
Acute Oral Toxicity (c)	III	0.5001	50.01%
Estrogen receptor binding	+	0.7993	79.93%
Androgen receptor binding	+	0.8896	88.96%
Thyroid receptor binding	-	0.7193	71.93%
Glucocorticoid receptor binding	+	0.6824	68.24%
Aromatase binding	+	0.7003	70.03%
PPAR gamma	+	0.8083	80.83%
Honey bee toxicity	-	0.9110	91.10%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9913	99.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.84%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	95.05%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.04%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.41%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.23%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.08%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.84%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.06%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.43%	96.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.57%	85.30%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.60%	96.00%

Plants that contains it

• Rauia resinosa

Cross-Links

• PubChem: 162820588
• LOTUS: LTS0146026
• wikiData: Q104196847