4,6-Dibromo-5-ethyl-9,9,10-trimethyl-15-oxatetracyclo[8.6.0.02,14.03,8]hexadeca-3,5,7,11-tetraene-13,16-dione

Details

• Internal ID: 1d98e7e3-9108-44b2-9c84-c08d1deb31ac
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 4,6-dibromo-5-ethyl-9,9,10-trimethyl-15-oxatetracyclo[8.6.0.02,14.03,8]hexadeca-3,5,7,11-tetraene-13,16-dione
• InChI: InChI=1S/C20H20Br2O3/c1-5-9-11(21)8-10-13(16(9)22)14-15-18(24)25-17(14)12(23)6-7-20(15,4)19(10,2)3/h6-8,14-15,17H,5H2,1-4H3
• InChI Key: GDEXCBVSKBSSBD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀Br₂O₃
• Molecular Weight: 468.20 g/mol
• Exact Mass: 467.97587 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 3
• 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	+	0.9970	99.70%
Caco-2	+	0.7248	72.48%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5113	51.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8416	84.16%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6104	61.04%
P-glycoprotein inhibitior	-	0.5676	56.76%
P-glycoprotein substrate	-	0.6919	69.19%
CYP3A4 substrate	+	0.5816	58.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8793	87.93%
CYP3A4 inhibition	-	0.6914	69.14%
CYP2C9 inhibition	+	0.7509	75.09%
CYP2C19 inhibition	+	0.6407	64.07%
CYP2D6 inhibition	-	0.8760	87.60%
CYP1A2 inhibition	-	0.5870	58.70%
CYP2C8 inhibition	-	0.5846	58.46%
CYP inhibitory promiscuity	+	0.8354	83.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8402	84.02%
Carcinogenicity (trinary)	Danger	0.5054	50.54%
Eye corrosion	-	0.9764	97.64%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.7578	75.78%
Skin corrosion	-	0.9131	91.31%
Ames mutagenesis	+	0.5217	52.17%
Human Ether-a-go-go-Related Gene inhibition	+	0.7358	73.58%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	+	0.6178	61.78%
skin sensitisation	-	0.5852	58.52%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6166	61.66%
Acute Oral Toxicity (c)	III	0.5815	58.15%
Estrogen receptor binding	+	0.7020	70.20%
Androgen receptor binding	+	0.7357	73.57%
Thyroid receptor binding	+	0.6091	60.91%
Glucocorticoid receptor binding	+	0.7207	72.07%
Aromatase binding	-	0.6717	67.17%
PPAR gamma	+	0.6652	66.52%
Honey bee toxicity	-	0.8798	87.98%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	92.94%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	91.52%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.86%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.86%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.91%	94.00%
CHEMBL240	Q12809	HERG	83.70%	89.76%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.09%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.23%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	81.05%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583923
• LOTUS: LTS0260798
• wikiData: Q75069252