Spongiadioxin A

Details

• Internal ID: 3c0028c4-fb30-4fd5-9061-a571822f6c70
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: 3,4,6,8-tetrabromodibenzo-p-dioxin-1-ol
• InChI: InChI=1S/C12H4Br4O3/c13-4-1-6(15)10-8(2-4)18-11-7(17)3-5(14)9(16)12(11)19-10/h1-3,17H
• InChI Key: SSCRQJOLSHUSSG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₄Br₄O₃
• Molecular Weight: 515.77 g/mol
• Exact Mass: 515.68530 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 6.34
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL185828
• BDBM50150784
• 3,4,6,8-tetrabromodibenzo-p-dioxin-1-ol
• 3,4,6,8-Tetrabromo-dibenzo[1,4]dioxin-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9893	98.93%
Caco-2	-	0.5351	53.51%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4737	47.37%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.9008	90.08%
OATP1B3 inhibitior	+	0.9589	95.89%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6022	60.22%
P-glycoprotein inhibitior	-	0.9102	91.02%
P-glycoprotein substrate	-	0.9580	95.80%
CYP3A4 substrate	-	0.6087	60.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6672	66.72%
CYP3A4 inhibition	-	0.6949	69.49%
CYP2C9 inhibition	+	0.8033	80.33%
CYP2C19 inhibition	+	0.7115	71.15%
CYP2D6 inhibition	-	0.7781	77.81%
CYP1A2 inhibition	+	0.8003	80.03%
CYP2C8 inhibition	-	0.6119	61.19%
CYP inhibitory promiscuity	+	0.5864	58.64%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8968	89.68%
Carcinogenicity (trinary)	Non-required	0.4601	46.01%
Eye corrosion	-	0.9471	94.71%
Eye irritation	+	0.9776	97.76%
Skin irritation	+	0.6475	64.75%
Skin corrosion	-	0.9695	96.95%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5700	57.00%
Micronuclear	+	0.7259	72.59%
Hepatotoxicity	+	0.6198	61.98%
skin sensitisation	-	0.6597	65.97%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.8262	82.62%
Acute Oral Toxicity (c)	I	0.3853	38.53%
Estrogen receptor binding	+	0.6077	60.77%
Androgen receptor binding	-	0.5779	57.79%
Thyroid receptor binding	+	0.7583	75.83%
Glucocorticoid receptor binding	+	0.7569	75.69%
Aromatase binding	+	0.7132	71.32%
PPAR gamma	+	0.8969	89.69%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9281	92.81%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	900 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.64%	91.11%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.15%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.04%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.89%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.58%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.21%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.75%	94.45%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.27%	80.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10029508
• LOTUS: LTS0062681
• wikiData: Q105259593