CID 163187507

Details

• Internal ID: 8be4adfc-e0a1-43fc-8443-82731c70cbdb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• SMILES (Canonical): CCC=CCC=CCC1C(CC(O1)C=C=CBr)OC(=O)C
• SMILES (Isomeric): CC/C=C/C/C=C\C[C@@H]1[C@@H](C[C@H](O1)C=C=CBr)OC(=O)C
• InChI: InChI=1S/C17H23BrO3/c1-3-4-5-6-7-8-11-16-17(20-14(2)19)13-15(21-16)10-9-12-18/h4-5,7-8,10,12,15-17H,3,6,11,13H2,1-2H3/b5-4+,8-7-/t9?,15-,16-,17-/m1/s1
• InChI Key: ADPYLPCYOQTHGO-BLUDULSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃BrO₃
• Molecular Weight: 355.30 g/mol
• Exact Mass: 354.08306 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.44
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.5477	54.77%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6064	60.64%
OATP2B1 inhibitior	-	0.8597	85.97%
OATP1B1 inhibitior	+	0.8339	83.39%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.5525	55.25%
P-glycoprotein inhibitior	-	0.6657	66.57%
P-glycoprotein substrate	-	0.8231	82.31%
CYP3A4 substrate	+	0.6002	60.02%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.7530	75.30%
CYP2C9 inhibition	-	0.8116	81.16%
CYP2C19 inhibition	+	0.5406	54.06%
CYP2D6 inhibition	-	0.9301	93.01%
CYP1A2 inhibition	-	0.6800	68.00%
CYP2C8 inhibition	-	0.7068	70.68%
CYP inhibitory promiscuity	+	0.5093	50.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8577	85.77%
Carcinogenicity (trinary)	Non-required	0.4967	49.67%
Eye corrosion	-	0.7874	78.74%
Eye irritation	-	0.9716	97.16%
Skin irritation	-	0.6702	67.02%
Skin corrosion	-	0.8973	89.73%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6474	64.74%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.5479	54.79%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.7889	78.89%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4652	46.52%
Acute Oral Toxicity (c)	III	0.6878	68.78%
Estrogen receptor binding	+	0.8814	88.14%
Androgen receptor binding	-	0.8200	82.00%
Thyroid receptor binding	+	0.6067	60.67%
Glucocorticoid receptor binding	+	0.7086	70.86%
Aromatase binding	+	0.7014	70.14%
PPAR gamma	-	0.5779	57.79%
Honey bee toxicity	-	0.7516	75.16%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9553	95.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.81%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.49%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.39%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.94%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.00%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.94%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.94%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.04%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.49%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.98%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.55%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163187507
• LOTUS: LTS0134238
• wikiData: Q104909733