7-Bromoemodic acid

Details

• Internal ID: a9434f2f-a67c-4a08-b0e8-faeb6cf3d837
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: 6-bromo-4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid
• InChI: InChI=1S/C15H7BrO7/c16-11-8(18)3-6-10(14(11)21)13(20)9-5(12(6)19)1-4(15(22)23)2-7(9)17/h1-3,17-18,21H,(H,22,23)
• InChI Key: BTJNJHWIXRDCGJ-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₇BrO₇
• Molecular Weight: 379.11 g/mol
• Exact Mass: 377.93752 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.04
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9577	95.77%
Caco-2	-	0.6319	63.19%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5116	51.16%
OATP2B1 inhibitior	-	0.5414	54.14%
OATP1B1 inhibitior	+	0.9229	92.29%
OATP1B3 inhibitior	+	0.8638	86.38%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9240	92.40%
P-glycoprotein inhibitior	-	0.9640	96.40%
P-glycoprotein substrate	-	0.9564	95.64%
CYP3A4 substrate	-	0.6114	61.14%
CYP2C9 substrate	-	0.8274	82.74%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.7740	77.40%
CYP2C9 inhibition	+	0.5922	59.22%
CYP2C19 inhibition	-	0.9354	93.54%
CYP2D6 inhibition	-	0.8965	89.65%
CYP1A2 inhibition	-	0.6929	69.29%
CYP2C8 inhibition	-	0.7099	70.99%
CYP inhibitory promiscuity	-	0.7865	78.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7814	78.14%
Carcinogenicity (trinary)	Non-required	0.4488	44.88%
Eye corrosion	-	0.9832	98.32%
Eye irritation	+	0.9458	94.58%
Skin irritation	+	0.6175	61.75%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.7444	74.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.8161	81.61%
Micronuclear	+	0.8074	80.74%
Hepatotoxicity	+	0.8359	83.59%
skin sensitisation	-	0.6365	63.65%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6219	62.19%
Estrogen receptor binding	+	0.5716	57.16%
Androgen receptor binding	+	0.6643	66.43%
Thyroid receptor binding	-	0.7443	74.43%
Glucocorticoid receptor binding	+	0.6852	68.52%
Aromatase binding	-	0.6473	64.73%
PPAR gamma	+	0.5611	56.11%
Honey bee toxicity	-	0.9298	92.98%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
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	95.48%	91.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	94.22%	95.71%
CHEMBL2581	P07339	Cathepsin D	93.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.33%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	91.83%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.61%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	88.56%	94.42%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	87.53%	96.38%
CHEMBL3194	P02766	Transthyretin	86.42%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.32%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.90%	99.15%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.46%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.01%	90.71%
CHEMBL2535	P11166	Glucose transporter	80.75%	98.75%
CHEMBL340	P08684	Cytochrome P450 3A4	80.49%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46209656
• LOTUS: LTS0269283
• wikiData: Q104945667