Botryllazine A

Details

• Internal ID: b2e2a6c6-4377-4228-a792-bd24a5166c39
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Aryl-phenylketones
• IUPAC Name: [3-(4-hydroxybenzoyl)-5-(4-hydroxyphenyl)pyrazin-2-yl]-(4-hydroxyphenyl)methanone
• InChI: InChI=1S/C24H16N2O5/c27-17-7-1-14(2-8-17)20-13-25-21(23(30)15-3-9-18(28)10-4-15)22(26-20)24(31)16-5-11-19(29)12-6-16/h1-13,27-29H
• InChI Key: AVYFCSACADRIED-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₁₆N₂O₅
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.10592162 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• RefChem:917486
• (3-(4-hydroxybenzoyl)-5-(4-hydroxyphenyl)pyrazin-2-yl)-(4-hydroxyphenyl)methanone
• 252026-23-6
• CHEMBL472296

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	-	0.8285	82.85%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8908	89.08%
OATP2B1 inhibitior	-	0.5749	57.49%
OATP1B1 inhibitior	+	0.9368	93.68%
OATP1B3 inhibitior	+	0.9344	93.44%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.7473	74.73%
P-glycoprotein inhibitior	-	0.5770	57.70%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	-	0.6300	63.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8185	81.85%
CYP3A4 inhibition	-	0.8986	89.86%
CYP2C9 inhibition	-	0.6575	65.75%
CYP2C19 inhibition	-	0.7519	75.19%
CYP2D6 inhibition	-	0.9174	91.74%
CYP1A2 inhibition	+	0.5099	50.99%
CYP2C8 inhibition	+	0.9637	96.37%
CYP inhibitory promiscuity	-	0.7318	73.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.7355	73.55%
Eye corrosion	-	0.9950	99.50%
Eye irritation	-	0.5628	56.28%
Skin irritation	-	0.7679	76.79%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6451	64.51%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7625	76.25%
skin sensitisation	-	0.9288	92.88%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5934	59.34%
Acute Oral Toxicity (c)	III	0.5817	58.17%
Estrogen receptor binding	+	0.8407	84.07%
Androgen receptor binding	+	0.9100	91.00%
Thyroid receptor binding	+	0.6505	65.05%
Glucocorticoid receptor binding	+	0.8712	87.12%
Aromatase binding	+	0.8066	80.66%
PPAR gamma	+	0.7289	72.89%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	-	0.3869	38.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.75%	86.33%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	92.08%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	90.69%	90.17%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.59%	81.11%
CHEMBL2039	P27338	Monoamine oxidase B	90.06%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.23%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	89.10%	97.53%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.16%	92.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.70%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.97%	99.23%
CHEMBL2535	P11166	Glucose transporter	84.55%	98.75%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.74%	87.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.24%	90.71%
CHEMBL3891	P07384	Calpain 1	81.64%	93.04%
CHEMBL4208	P20618	Proteasome component C5	80.67%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135543745
• LOTUS: LTS0110127
• wikiData: Q105100230