Polycitone B

Details

• Internal ID: a67621e1-3b07-40be-8101-85547ebe451f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: [5-(3,5-dibromo-4-hydroxybenzoyl)-3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1H-pyrrol-2-yl]-(3,5-dibromo-4-hydroxyphenyl)methanone
• InChI: InChI=1S/C30H13Br8NO6/c31-13-1-9(2-14(32)27(13)42)21-22(10-3-15(33)28(43)16(34)4-10)24(26(41)12-7-19(37)30(45)20(38)8-12)39-23(21)25(40)11-5-17(35)29(44)18(36)6-11/h1-8,39,42-45H
• InChI Key: IXNVKAZKJRUOPZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₁₃Br₈NO₆
• Molecular Weight: 1122.70 g/mol
• Exact Mass: 1122.41279 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 11.40
• Atomic LogP (AlogP): 11.73
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 6

Synonyms

• [5-(3,5-dibromo-4-hydroxybenzoyl)-3,4-bis(3,5-dibromo-4-hydroxyphenyl)-1H-pyrrol-2-yl]-(3,5-dibromo-4-hydroxyphenyl)methanone
• RefChem:175140
• 272118-06-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9936	99.36%
Caco-2	-	0.8987	89.87%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7398	73.98%
OATP2B1 inhibitior	+	0.7185	71.85%
OATP1B1 inhibitior	+	0.8669	86.69%
OATP1B3 inhibitior	+	0.9137	91.37%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8548	85.48%
P-glycoprotein inhibitior	-	0.5207	52.07%
P-glycoprotein substrate	-	0.9430	94.30%
CYP3A4 substrate	-	0.6435	64.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7797	77.97%
CYP3A4 inhibition	-	0.8392	83.92%
CYP2C9 inhibition	+	0.5307	53.07%
CYP2C19 inhibition	-	0.6205	62.05%
CYP2D6 inhibition	-	0.8721	87.21%
CYP1A2 inhibition	+	0.7603	76.03%
CYP2C8 inhibition	+	0.4538	45.38%
CYP inhibitory promiscuity	+	0.6269	62.69%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7765	77.65%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9912	99.12%
Eye irritation	-	0.7069	70.69%
Skin irritation	-	0.8277	82.77%
Skin corrosion	-	0.9666	96.66%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6837	68.37%
Micronuclear	+	0.8574	85.74%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8841	88.41%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.7668	76.68%
Acute Oral Toxicity (c)	III	0.6075	60.75%
Estrogen receptor binding	+	0.8345	83.45%
Androgen receptor binding	+	0.7590	75.90%
Thyroid receptor binding	-	0.4880	48.80%
Glucocorticoid receptor binding	+	0.6891	68.91%
Aromatase binding	+	0.5385	53.85%
PPAR gamma	+	0.7832	78.32%
Honey bee toxicity	-	0.9591	95.91%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9604	96.04%

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	96.14%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.12%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.29%	90.71%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	83.89%	95.64%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.26%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.45%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.26%	96.09%
CHEMBL4208	P20618	Proteasome component C5	82.10%	90.00%
CHEMBL5408	Q9UHD2	Serine/threonine-protein kinase TBK1	81.66%	90.48%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.40%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10653803
• LOTUS: LTS0046541
• wikiData: Q105122301