[(2S,3aR,5R,6S,8S,9R,10aR)-6,8-dibromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,8,9,10,10a-decahydrofuro[3,2-b]oxonin-9-yl] acetate

Details

• Internal ID: 5740aedc-9221-457f-a39d-5ad0ab1e49d6
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: [(2S,3aR,5R,6S,8S,9R,10aR)-6,8-dibromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2,3,3a,5,6,7,8,9,10,10a-decahydrofuro[3,2-b]oxonin-9-yl] acetate
• InChI: InChI=1S/C17H23Br3O4/c1-3-14-12(19)8-13(20)15(22-10(2)21)9-17-16(24-14)7-11(23-17)5-4-6-18/h5-6,11-17H,3,7-9H2,1-2H3/t4?,11-,12+,13+,14-,15-,16-,17-/m1/s1
• InChI Key: FYRQGGOPSMOHIG-OSLSYOADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃Br₃O₄
• Molecular Weight: 531.10 g/mol
• Exact Mass: 529.91260 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.62
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	-	0.5253	52.53%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4369	43.69%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9046	90.46%
OATP1B3 inhibitior	+	0.9150	91.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7122	71.22%
P-glycoprotein inhibitior	-	0.6462	64.62%
P-glycoprotein substrate	-	0.8146	81.46%
CYP3A4 substrate	+	0.5940	59.40%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8446	84.46%
CYP3A4 inhibition	-	0.6943	69.43%
CYP2C9 inhibition	-	0.7506	75.06%
CYP2C19 inhibition	-	0.5725	57.25%
CYP2D6 inhibition	-	0.9030	90.30%
CYP1A2 inhibition	-	0.6995	69.95%
CYP2C8 inhibition	-	0.7731	77.31%
CYP inhibitory promiscuity	-	0.5260	52.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8834	88.34%
Carcinogenicity (trinary)	Danger	0.4067	40.67%
Eye corrosion	-	0.9414	94.14%
Eye irritation	-	0.9685	96.85%
Skin irritation	-	0.7644	76.44%
Skin corrosion	-	0.9386	93.86%
Ames mutagenesis	+	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3745	37.45%
Micronuclear	-	0.5867	58.67%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6787	67.87%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7043	70.43%
Acute Oral Toxicity (c)	III	0.5236	52.36%
Estrogen receptor binding	+	0.8703	87.03%
Androgen receptor binding	-	0.6393	63.93%
Thyroid receptor binding	+	0.5985	59.85%
Glucocorticoid receptor binding	+	0.5665	56.65%
Aromatase binding	-	0.5336	53.36%
PPAR gamma	+	0.5200	52.00%
Honey bee toxicity	-	0.6986	69.86%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9821	98.21%

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	98.63%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	94.42%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.85%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.55%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.17%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.48%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.74%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.64%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.10%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163023497
• LOTUS: LTS0104373
• wikiData: Q105004670