[4-(4-bromobenzoyl)oxy-5,8a-dimethyl-6,10-dioxo-8,9-dihydro-7H-anthracen-1-yl] 4-bromobenzoate

Details

• Internal ID: bfe7504e-6c9c-471c-b61f-a08d16926e59
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: [4-(4-bromobenzoyl)oxy-5,8a-dimethyl-6,10-dioxo-8,9-dihydro-7H-anthracen-1-yl] 4-bromobenzoate
• SMILES (Canonical): CC1=C2C(=O)C3=C(C=CC(=C3CC2(CCC1=O)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br
• SMILES (Isomeric): CC1=C2C(=O)C3=C(C=CC(=C3CC2(CCC1=O)C)OC(=O)C4=CC=C(C=C4)Br)OC(=O)C5=CC=C(C=C5)Br
• InChI: InChI=1S/C30H22Br2O6/c1-16-22(33)13-14-30(2)15-21-23(37-28(35)17-3-7-19(31)8-4-17)11-12-24(25(21)27(34)26(16)30)38-29(36)18-5-9-20(32)10-6-18/h3-12H,13-15H2,1-2H3
• InChI Key: WKUGSQLFSYNRNN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂Br₂O₆
• Molecular Weight: 638.30 g/mol
• Exact Mass: 637.97626 g/mol
• Topological Polar Surface Area (TPSA): 86.70 Ų
• XlogP: 7.00
• Atomic LogP (AlogP): 7.07
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9965	99.65%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7118	71.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9263	92.63%
OATP1B3 inhibitior	+	0.9227	92.27%
MATE1 inhibitior	-	0.5400	54.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9688	96.88%
P-glycoprotein inhibitior	+	0.8758	87.58%
P-glycoprotein substrate	-	0.7597	75.97%
CYP3A4 substrate	+	0.6309	63.09%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8855	88.55%
CYP3A4 inhibition	-	0.7687	76.87%
CYP2C9 inhibition	+	0.6183	61.83%
CYP2C19 inhibition	-	0.7430	74.30%
CYP2D6 inhibition	-	0.9007	90.07%
CYP1A2 inhibition	+	0.5846	58.46%
CYP2C8 inhibition	+	0.5954	59.54%
CYP inhibitory promiscuity	-	0.6188	61.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8341	83.41%
Carcinogenicity (trinary)	Non-required	0.4724	47.24%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8949	89.49%
Skin irritation	-	0.6710	67.10%
Skin corrosion	-	0.9423	94.23%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8523	85.23%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	-	0.5736	57.36%
skin sensitisation	-	0.8013	80.13%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6526	65.26%
Acute Oral Toxicity (c)	III	0.5758	57.58%
Estrogen receptor binding	+	0.7985	79.85%
Androgen receptor binding	+	0.8215	82.15%
Thyroid receptor binding	-	0.5144	51.44%
Glucocorticoid receptor binding	+	0.7391	73.91%
Aromatase binding	-	0.5479	54.79%
PPAR gamma	+	0.6728	67.28%
Honey bee toxicity	-	0.8430	84.30%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
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
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.03%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.71%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.10%	86.33%
CHEMBL4208	P20618	Proteasome component C5	88.95%	90.00%
CHEMBL2581	P07339	Cathepsin D	88.88%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	88.52%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.37%	94.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.97%	93.40%
CHEMBL240	Q12809	HERG	86.10%	89.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.81%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.08%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.11%	91.11%

Plants that contains it

• Cordia fragrantissima

Cross-Links

• PubChem: 24770030
• LOTUS: LTS0086912
• wikiData: Q105307698