Spongiadioxin C

Details

• Internal ID: c5c3aca3-eee2-4e77-b18e-3a70dde87892
• Taxonomy: Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
• IUPAC Name: 3,6,8-tribromodibenzo-p-dioxin-1-ol
• InChI: InChI=1S/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16H
• InChI Key: XZPITRJUKODSMI-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₅Br₃O₃
• Molecular Weight: 436.88 g/mol
• Exact Mass: 435.77683 g/mol
• Topological Polar Surface Area (TPSA): 38.70 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 3,6,8-tribromodibenzo-p-dioxin-1-ol
• 6S3WHR89VH
• 460092-06-2
• UNII-6S3WHR89VH
• dibenzo[b,e][1,4]dioxin-1-ol, 3,6,8-tribromo-
• CHEMBL185753
• 3,6,8-Tribromo-dibenzo[1,4]dioxin-1-ol
• 3,6,8-tribromooxanthren-1-ol
• 3,6,8-Tris(bromanyl)dibenzo-p-dioxin-1-ol
• 3,6,8-tribromodibenzo[b,e][1,4]dioxin-1-ol
• 3,6,8-Tribromodibenzo(b,E)(1,4)dioxin-1-ol
• Dibenzo(b,E)(1,4)dioxin-1-ol, 3,6,8-tribromo-
• BDBM50150791
• InChI=1/C12H5Br3O3/c13-5-1-7(15)11-9(3-5)18-12-8(16)2-6(14)4-10(12)17-11/h1-4,16

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	-	0.5259	52.59%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Lysosomes	0.4610	46.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9643	96.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6928	69.28%
P-glycoprotein inhibitior	-	0.9115	91.15%
P-glycoprotein substrate	-	0.9851	98.51%
CYP3A4 substrate	-	0.6896	68.96%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6672	66.72%
CYP3A4 inhibition	-	0.7018	70.18%
CYP2C9 inhibition	+	0.6804	68.04%
CYP2C19 inhibition	+	0.6807	68.07%
CYP2D6 inhibition	-	0.7475	74.75%
CYP1A2 inhibition	+	0.8443	84.43%
CYP2C8 inhibition	-	0.8072	80.72%
CYP inhibitory promiscuity	+	0.5192	51.92%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8686	86.86%
Carcinogenicity (trinary)	Non-required	0.5074	50.74%
Eye corrosion	-	0.9264	92.64%
Eye irritation	+	0.9886	98.86%
Skin irritation	+	0.5999	59.99%
Skin corrosion	-	0.9716	97.16%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5334	53.34%
Micronuclear	+	0.7059	70.59%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.6624	66.24%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.8112	81.12%
Acute Oral Toxicity (c)	III	0.3256	32.56%
Estrogen receptor binding	+	0.6985	69.85%
Androgen receptor binding	-	0.6442	64.42%
Thyroid receptor binding	+	0.7339	73.39%
Glucocorticoid receptor binding	+	0.6836	68.36%
Aromatase binding	+	0.8029	80.29%
PPAR gamma	+	0.8837	88.37%
Honey bee toxicity	-	0.9189	91.89%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.8806	88.06%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2903	P16050	Arachidonate 15-lipoxygenase	800 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	96.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.17%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	86.45%	83.57%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.82%	93.40%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.98%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.23%	99.15%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.02%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 636835
• LOTUS: LTS0058647
• wikiData: Q105345097