(2S,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2-methyl-3a,5,6,7,10,10a-hexahydro-3H-furo[3,2-b]oxonine

Details

• Internal ID: 42c57be0-a5fa-4e42-b29c-4ce75cbe73c4
• Taxonomy: Organoheterocyclic compounds > Oxolanes
• IUPAC Name: (2S,3aR,5R,6S,8Z,10aR)-6-bromo-2-(3-bromopropa-1,2-dienyl)-5-ethyl-2-methyl-3a,5,6,7,10,10a-hexahydro-3H-furo[3,2-b]oxonine
• InChI: InChI=1S/C16H22Br2O2/c1-3-13-12(18)7-4-5-8-14-15(19-13)11-16(2,20-14)9-6-10-17/h4-5,9-10,12-15H,3,7-8,11H2,1-2H3/b5-4-/t6?,12-,13+,14+,15+,16+/m0/s1
• InChI Key: CYIVDULZVDQIIM-FKSLMHFYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂Br₂O₂
• Molecular Weight: 406.20 g/mol
• Exact Mass: 405.99661 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.88
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.7025	70.25%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Lysosomes	0.4426	44.26%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9007	90.07%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6933	69.33%
P-glycoprotein inhibitior	-	0.8818	88.18%
P-glycoprotein substrate	-	0.7718	77.18%
CYP3A4 substrate	+	0.5684	56.84%
CYP2C9 substrate	-	0.6077	60.77%
CYP2D6 substrate	-	0.7525	75.25%
CYP3A4 inhibition	-	0.8701	87.01%
CYP2C9 inhibition	-	0.6749	67.49%
CYP2C19 inhibition	-	0.5799	57.99%
CYP2D6 inhibition	-	0.8854	88.54%
CYP1A2 inhibition	-	0.6041	60.41%
CYP2C8 inhibition	-	0.6465	64.65%
CYP inhibitory promiscuity	+	0.5676	56.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7352	73.52%
Carcinogenicity (trinary)	Non-required	0.4349	43.49%
Eye corrosion	-	0.9474	94.74%
Eye irritation	-	0.9903	99.03%
Skin irritation	-	0.6984	69.84%
Skin corrosion	-	0.9158	91.58%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6480	64.80%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.5324	53.24%
skin sensitisation	+	0.4737	47.37%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.6791	67.91%
Acute Oral Toxicity (c)	III	0.5384	53.84%
Estrogen receptor binding	+	0.6662	66.62%
Androgen receptor binding	-	0.5663	56.63%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	-	0.4755	47.55%
Aromatase binding	+	0.5364	53.64%
PPAR gamma	-	0.6788	67.88%
Honey bee toxicity	-	0.7246	72.46%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9510	95.10%

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	95.63%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.26%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.34%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.64%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.91%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	89.41%	95.93%
CHEMBL230	P35354	Cyclooxygenase-2	89.00%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.38%	97.09%
CHEMBL2039	P27338	Monoamine oxidase B	87.52%	92.51%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.39%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.14%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.31%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101083518
• LOTUS: LTS0144232
• wikiData: Q104394668