Bruchin A

Details

• Internal ID: 6297ac2e-87a8-4fc1-9ce4-a2c7f019b8f4
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: [(Z)-22-hydroxydocos-9-enyl] 3-hydroxypropanoate
• SMILES (Canonical): C(CCCCCCO)CCCCCC=CCCCCCCCCOC(=O)CCO
• SMILES (Isomeric): C(CCCCCCO)CCCCC/C=C\CCCCCCCCOC(=O)CCO
• InChI: InChI=1S/C25H48O4/c26-22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-24-29-25(28)21-23-27/h4,6,26-27H,1-3,5,7-24H2/b6-4-
• InChI Key: SYZQZPFYVZWHRX-XQRVVYSFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₈O₄
• Molecular Weight: 412.60 g/mol
• Exact Mass: 412.35526001 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 6.48
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8095	80.95%
Caco-2	-	0.8217	82.17%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8301	83.01%
OATP2B1 inhibitior	-	0.8533	85.33%
OATP1B1 inhibitior	+	0.8783	87.83%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5801	58.01%
P-glycoprotein inhibitior	-	0.6476	64.76%
P-glycoprotein substrate	-	0.9732	97.32%
CYP3A4 substrate	-	0.5503	55.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8465	84.65%
CYP3A4 inhibition	-	0.8946	89.46%
CYP2C9 inhibition	-	0.9283	92.83%
CYP2C19 inhibition	-	0.9001	90.01%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.8725	87.25%
CYP2C8 inhibition	-	0.8294	82.94%
CYP inhibitory promiscuity	-	0.9404	94.04%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.6761	67.61%
Eye corrosion	+	0.5135	51.35%
Eye irritation	+	0.7849	78.49%
Skin irritation	-	0.8479	84.79%
Skin corrosion	-	0.9804	98.04%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7430	74.30%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6456	64.56%
skin sensitisation	-	0.8846	88.46%
Respiratory toxicity	-	0.9000	90.00%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	-	0.5683	56.83%
Acute Oral Toxicity (c)	III	0.6978	69.78%
Estrogen receptor binding	+	0.6665	66.65%
Androgen receptor binding	-	0.7511	75.11%
Thyroid receptor binding	+	0.5727	57.27%
Glucocorticoid receptor binding	+	0.5478	54.78%
Aromatase binding	-	0.6268	62.68%
PPAR gamma	+	0.6736	67.36%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5689	56.89%
Fish aquatic toxicity	-	0.3641	36.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.01%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.76%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	91.29%	92.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.43%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	87.04%	87.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.96%	91.11%
CHEMBL1781	P11387	DNA topoisomerase I	81.73%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.71%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.38%	94.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101066704
• LOTUS: LTS0104502
• wikiData: Q105263899