[(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate

Details

• Internal ID: cb665515-ad62-428b-a9f1-fb3bc96ae268
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans
• IUPAC Name: [(1S,3S,5S,6R,7R,9S,10S)-6,9-dibromo-3-(3-bromopropa-1,2-dienyl)-10-hydroxy-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-11-en-7-yl] acetate
• InChI: InChI=1S/C17H21Br3O5/c1-10-16(20)14(24-11(2)21)9-15(19)17(22)6-5-13(25-17)8-12(23-10)4-3-7-18/h4-7,10,12-16,22H,8-9H2,1-2H3/t3?,10-,12+,13+,14+,15-,16+,17-/m0/s1
• InChI Key: QMIYKLOJFDAYFZ-RJRVJIJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁Br₃O₅
• Molecular Weight: 545.10 g/mol
• Exact Mass: 543.89186 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.6241	62.41%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4992	49.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7519	75.19%
P-glycoprotein inhibitior	-	0.7913	79.13%
P-glycoprotein substrate	-	0.6882	68.82%
CYP3A4 substrate	+	0.6606	66.06%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8694	86.94%
CYP3A4 inhibition	-	0.6850	68.50%
CYP2C9 inhibition	-	0.7936	79.36%
CYP2C19 inhibition	-	0.7826	78.26%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.8446	84.46%
CYP2C8 inhibition	-	0.7160	71.60%
CYP inhibitory promiscuity	-	0.7843	78.43%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9214	92.14%
Carcinogenicity (trinary)	Danger	0.6224	62.24%
Eye corrosion	-	0.9462	94.62%
Eye irritation	-	0.9816	98.16%
Skin irritation	-	0.7140	71.40%
Skin corrosion	-	0.8830	88.30%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3893	38.93%
Micronuclear	-	0.5467	54.67%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.7482	74.82%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.7239	72.39%
Acute Oral Toxicity (c)	III	0.4541	45.41%
Estrogen receptor binding	+	0.7230	72.30%
Androgen receptor binding	-	0.6233	62.33%
Thyroid receptor binding	+	0.6411	64.11%
Glucocorticoid receptor binding	+	0.6530	65.30%
Aromatase binding	+	0.5802	58.02%
PPAR gamma	+	0.5960	59.60%
Honey bee toxicity	-	0.6558	65.58%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.8915	89.15%

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	96.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.02%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.86%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.85%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.79%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.82%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.89%	90.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.41%	94.42%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.91%	96.95%
CHEMBL4208	P20618	Proteasome component C5	80.91%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102147475
• LOTUS: LTS0268246
• wikiData: Q104667625