3-bromounguidepside A

Details

• Internal ID: a8c207ef-2e84-4529-a1ee-6e2e1213cdc6
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 4-(3-bromo-2,4-dihydroxy-6-methylbenzoyl)oxy-6-but-2-en-2-yl-2-hydroxy-3-methylbenzoic acid
• InChI: InChI=1S/C20H19BrO7/c1-5-8(2)11-7-13(10(4)17(23)15(11)19(25)26)28-20(27)14-9(3)6-12(22)16(21)18(14)24/h5-7,22-24H,1-4H3,(H,25,26)
• InChI Key: MJFCVCNVEUJZBV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₉BrO₇
• Molecular Weight: 451.30 g/mol
• Exact Mass: 450.03142 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 4.52
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9715	97.15%
Caco-2	-	0.5774	57.74%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8138	81.38%
OATP2B1 inhibitior	-	0.5569	55.69%
OATP1B1 inhibitior	+	0.9152	91.52%
OATP1B3 inhibitior	+	0.8424	84.24%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6479	64.79%
P-glycoprotein inhibitior	-	0.7800	78.00%
P-glycoprotein substrate	-	0.8301	83.01%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.9005	90.05%
CYP3A4 inhibition	-	0.7847	78.47%
CYP2C9 inhibition	+	0.7796	77.96%
CYP2C19 inhibition	+	0.5647	56.47%
CYP2D6 inhibition	-	0.8685	86.85%
CYP1A2 inhibition	+	0.6602	66.02%
CYP2C8 inhibition	+	0.7306	73.06%
CYP inhibitory promiscuity	+	0.7220	72.20%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6736	67.36%
Carcinogenicity (trinary)	Danger	0.6286	62.86%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.6165	61.65%
Skin irritation	-	0.7586	75.86%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	-	0.6378	63.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4527	45.27%
Micronuclear	+	0.7074	70.74%
Hepatotoxicity	+	0.7160	71.60%
skin sensitisation	-	0.6721	67.21%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7347	73.47%
Acute Oral Toxicity (c)	III	0.5505	55.05%
Estrogen receptor binding	+	0.8757	87.57%
Androgen receptor binding	+	0.6736	67.36%
Thyroid receptor binding	-	0.5779	57.79%
Glucocorticoid receptor binding	+	0.6099	60.99%
Aromatase binding	+	0.5624	56.24%
PPAR gamma	+	0.7037	70.37%
Honey bee toxicity	-	0.8406	84.06%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
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
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.05%	97.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.56%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	92.20%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.47%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.38%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	88.89%	96.09%
CHEMBL3194	P02766	Transthyretin	88.37%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.33%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.15%	96.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.60%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.93%	97.36%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	84.71%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684028
• LOTUS: LTS0090207
• wikiData: Q105165374