(1R,3S,4S,6R,8S,11S)-4,11-dibromo-8-[(E)-but-1-en-3-ynyl]-3-ethyl-2,7-dioxabicyclo[4.3.2]undecane

Details

• Internal ID: 4b1b7783-17c5-4f88-95a9-4707f9bf25bf
• Taxonomy: Organoheterocyclic compounds > Oxepanes
• IUPAC Name: (1R,3S,4S,6R,8S,11S)-4,11-dibromo-8-[(E)-but-1-en-3-ynyl]-3-ethyl-2,7-dioxabicyclo[4.3.2]undecane
• SMILES (Canonical): CCC1C(CC2C(CC(O1)CC(O2)C=CC#C)Br)Br
• SMILES (Isomeric): CC[C@H]1[C@H](C[C@@H]2[C@H](C[C@H](O1)C[C@H](O2)/C=C/C#C)Br)Br
• InChI: InChI=1S/C15H20Br2O2/c1-3-5-6-10-7-11-8-12(16)15(18-10)9-13(17)14(4-2)19-11/h1,5-6,10-15H,4,7-9H2,2H3/b6-5+/t10-,11-,12+,13+,14+,15-/m1/s1
• InChI Key: JJUVEAZCHZSONC-XJGQASNBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀Br₂O₂
• Molecular Weight: 392.13 g/mol
• Exact Mass: 391.98096 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.82
• 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	+	0.9948	99.48%
Caco-2	+	0.6214	62.14%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Lysosomes	0.5207	52.07%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8797	87.97%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8835	88.35%
P-glycoprotein inhibitior	-	0.8796	87.96%
P-glycoprotein substrate	-	0.8017	80.17%
CYP3A4 substrate	+	0.5292	52.92%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.7914	79.14%
CYP3A4 inhibition	-	0.8834	88.34%
CYP2C9 inhibition	-	0.6716	67.16%
CYP2C19 inhibition	-	0.5504	55.04%
CYP2D6 inhibition	-	0.9177	91.77%
CYP1A2 inhibition	-	0.5382	53.82%
CYP2C8 inhibition	-	0.6064	60.64%
CYP inhibitory promiscuity	+	0.5261	52.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6152	61.52%
Carcinogenicity (trinary)	Non-required	0.4420	44.20%
Eye corrosion	-	0.8782	87.82%
Eye irritation	-	0.9472	94.72%
Skin irritation	-	0.6256	62.56%
Skin corrosion	-	0.8653	86.53%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4479	44.79%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6429	64.29%
skin sensitisation	-	0.5909	59.09%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6532	65.32%
Acute Oral Toxicity (c)	III	0.5230	52.30%
Estrogen receptor binding	+	0.6906	69.06%
Androgen receptor binding	-	0.6072	60.72%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	+	0.7079	70.79%
Aromatase binding	-	0.5456	54.56%
PPAR gamma	+	0.5580	55.80%
Honey bee toxicity	-	0.6978	69.78%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9271	92.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.33%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.96%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.04%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.55%	96.38%
CHEMBL2039	P27338	Monoamine oxidase B	86.03%	92.51%
CHEMBL226	P30542	Adenosine A1 receptor	84.78%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	84.58%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.15%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.11%	89.34%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	81.98%	94.55%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102152398
• LOTUS: LTS0006004
• wikiData: Q105129946