Palmaerone E

Details

• Internal ID: d14baba0-2e0c-47e7-883a-446f4b10f3d2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3R)-5-bromo-6,7-dihydroxy-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H11BrO5/c1-4-3-5-6(11(15)17-4)10(16-2)9(14)8(13)7(5)12/h4,13-14H,3H2,1-2H3/t4-/m1/s1
• InChI Key: PMPNKLACGRWWJB-SCSAIBSYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₁BrO₅
• Molecular Weight: 303.11 g/mol
• Exact Mass: 301.97899 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8800	88.00%
Caco-2	+	0.5178	51.78%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4610	46.10%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9542	95.42%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9361	93.61%
P-glycoprotein inhibitior	-	0.9221	92.21%
P-glycoprotein substrate	-	0.9229	92.29%
CYP3A4 substrate	+	0.5194	51.94%
CYP2C9 substrate	-	0.5883	58.83%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	-	0.6372	63.72%
CYP2C9 inhibition	-	0.6472	64.72%
CYP2C19 inhibition	-	0.7777	77.77%
CYP2D6 inhibition	-	0.6903	69.03%
CYP1A2 inhibition	-	0.5634	56.34%
CYP2C8 inhibition	-	0.8446	84.46%
CYP inhibitory promiscuity	-	0.6875	68.75%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8824	88.24%
Carcinogenicity (trinary)	Danger	0.4293	42.93%
Eye corrosion	-	0.9659	96.59%
Eye irritation	+	0.7558	75.58%
Skin irritation	-	0.7255	72.55%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5257	52.57%
Micronuclear	+	0.6348	63.48%
Hepatotoxicity	+	0.7210	72.10%
skin sensitisation	-	0.8532	85.32%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6599	65.99%
Acute Oral Toxicity (c)	III	0.3589	35.89%
Estrogen receptor binding	+	0.7005	70.05%
Androgen receptor binding	-	0.6406	64.06%
Thyroid receptor binding	-	0.5249	52.49%
Glucocorticoid receptor binding	+	0.6602	66.02%
Aromatase binding	-	0.7017	70.17%
PPAR gamma	-	0.5209	52.09%
Honey bee toxicity	-	0.8927	89.27%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9587	95.87%

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	97.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.43%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL2581	P07339	Cathepsin D	85.87%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.23%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.03%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.01%	97.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590927
• LOTUS: LTS0112791
• wikiData: Q105211643