Prepolycitrin A

Details

• Internal ID: f847d5ff-3342-41c1-b7ef-42cd7ddd0202
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes
• IUPAC Name: 3,4-bis(3,5-dibromo-4-hydroxyphenyl)furan-2,5-dione
• InChI: InChI=1S/C16H6Br4O5/c17-7-1-5(2-8(18)13(7)21)11-12(16(24)25-15(11)23)6-3-9(19)14(22)10(20)4-6/h1-4,21-22H
• InChI Key: BAQPAGXIZNWNKX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₆Br₄O₅
• Molecular Weight: 597.80 g/mol
• Exact Mass: 597.69077 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 5.14
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.7356	73.56%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7225	72.25%
OATP2B1 inhibitior	-	0.5593	55.93%
OATP1B1 inhibitior	+	0.9052	90.52%
OATP1B3 inhibitior	+	0.8978	89.78%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7186	71.86%
P-glycoprotein inhibitior	-	0.8564	85.64%
P-glycoprotein substrate	-	0.9896	98.96%
CYP3A4 substrate	-	0.6868	68.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8287	82.87%
CYP3A4 inhibition	-	0.7829	78.29%
CYP2C9 inhibition	+	0.8344	83.44%
CYP2C19 inhibition	+	0.5272	52.72%
CYP2D6 inhibition	-	0.9150	91.50%
CYP1A2 inhibition	-	0.5549	55.49%
CYP2C8 inhibition	-	0.8647	86.47%
CYP inhibitory promiscuity	+	0.8300	83.00%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8024	80.24%
Carcinogenicity (trinary)	Danger	0.6868	68.68%
Eye corrosion	-	0.9809	98.09%
Eye irritation	+	0.9535	95.35%
Skin irritation	-	0.6997	69.97%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8576	85.76%
Micronuclear	+	0.8574	85.74%
Hepatotoxicity	+	0.8336	83.36%
skin sensitisation	-	0.7180	71.80%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7156	71.56%
Acute Oral Toxicity (c)	III	0.5169	51.69%
Estrogen receptor binding	+	0.8265	82.65%
Androgen receptor binding	+	0.7506	75.06%
Thyroid receptor binding	-	0.4907	49.07%
Glucocorticoid receptor binding	+	0.6229	62.29%
Aromatase binding	+	0.5857	58.57%
PPAR gamma	+	0.7229	72.29%
Honey bee toxicity	-	0.9606	96.06%
Biodegradation	-	0.9000	90.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.78%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.93%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.75%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.86%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.86%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11814010
• LOTUS: LTS0002916
• wikiData: Q104922359