(3Z,5R,6S)-7,9-dibromo-3-[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-7,9-dien-3-ylidene]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-7,9-dien-6-ol

Details

• Internal ID: f1e0f428-1e0f-42b7-becb-4b7d23bc723d
• Taxonomy: Organoheterocyclic compounds > Azolidines > Isoxazolidines
• IUPAC Name: (3Z,5R,6S)-7,9-dibromo-3-[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-7,9-dien-3-ylidene]-8-methoxy-1-oxa-2-azaspiro[4.5]deca-7,9-dien-6-ol
• InChI: InChI=1S/C18H18Br4N2O6/c1-27-13-7(19)3-17(15(25)11(13)21)5-9(23-29-17)10-6-18(30-24-10)4-8(20)14(28-2)12(22)16(18)26/h3-4,15-16,23-26H,5-6H2,1-2H3/b10-9-/t15-,16-,17+,18+/m1/s1
• InChI Key: MSUQRBGGMAYWIP-CUVJCVNXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈Br₄N₂O₆
• Molecular Weight: 678.00 g/mol
• Exact Mass: 677.78574 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.34
• H-Bond Acceptor: 8
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9476	94.76%
Caco-2	-	0.7372	73.72%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4657	46.57%
OATP2B1 inhibitior	-	0.7072	70.72%
OATP1B1 inhibitior	+	0.9253	92.53%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5968	59.68%
P-glycoprotein inhibitior	-	0.4753	47.53%
P-glycoprotein substrate	-	0.8244	82.44%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.7676	76.76%
CYP3A4 inhibition	-	0.7136	71.36%
CYP2C9 inhibition	-	0.6913	69.13%
CYP2C19 inhibition	-	0.6053	60.53%
CYP2D6 inhibition	-	0.8482	84.82%
CYP1A2 inhibition	-	0.6316	63.16%
CYP2C8 inhibition	-	0.7311	73.11%
CYP inhibitory promiscuity	+	0.6676	66.76%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Danger	0.4004	40.04%
Eye corrosion	-	0.9769	97.69%
Eye irritation	-	0.7594	75.94%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9078	90.78%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7438	74.38%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8185	81.85%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5231	52.31%
Acute Oral Toxicity (c)	III	0.5591	55.91%
Estrogen receptor binding	+	0.6535	65.35%
Androgen receptor binding	+	0.6447	64.47%
Thyroid receptor binding	+	0.7042	70.42%
Glucocorticoid receptor binding	+	0.7366	73.66%
Aromatase binding	+	0.7312	73.12%
PPAR gamma	+	0.6418	64.18%
Honey bee toxicity	-	0.9147	91.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7591	75.91%

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	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.82%	92.94%
CHEMBL240	Q12809	HERG	90.14%	89.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.67%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.82%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.33%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.07%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.93%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.36%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76764482
• LOTUS: LTS0037043
• wikiData: Q105171434