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Spongiadioxin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID c2b57179-18f3-48d0-8777-4219f994a986
Taxonomy Organoheterocyclic compounds > Benzodioxins > Benzo-p-dioxins > Dibenzo-p-dioxins
IUPAC Name 2,3,6,8-tetrabromodibenzo-p-dioxin-1-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C12H4Br4O3/c13-4-1-6(15)11-7(2-4)19-12-8(18-11)3-5(14)9(16)10(12)17/h1-3,17H
InChI Key OKZDDAYLOUDZAH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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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

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CHEMBL470276
2,3,6,8-tetrabromodibenzo-p-dioxin-1-ol

2D Structure

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2D Structure of Spongiadioxin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9893 98.93%
Caco-2 - 0.5743 57.43%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.4737 47.37%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8831 88.31%
OATP1B3 inhibitior + 0.9589 95.89%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7032 70.32%
P-glycoprotein inhibitior - 0.9072 90.72%
P-glycoprotein substrate - 0.9675 96.75%
CYP3A4 substrate - 0.6273 62.73%
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 - 0.6272 62.72%
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 + 0.9695 96.95%
Skin irritation + 0.6475 64.75%
Skin corrosion - 0.9695 96.95%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5828 58.28%
Micronuclear + 0.7259 72.59%
Hepatotoxicity + 0.6375 63.75%
skin sensitisation - 0.6597 65.97%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8625 86.25%
Acute Oral Toxicity (c) I 0.3853 38.53%
Estrogen receptor binding + 0.6732 67.32%
Androgen receptor binding - 0.5683 56.83%
Thyroid receptor binding + 0.7597 75.97%
Glucocorticoid receptor binding + 0.7632 76.32%
Aromatase binding + 0.7551 75.51%
PPAR gamma + 0.9104 91.04%
Honey bee toxicity - 0.9141 91.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6500 65.00%
Fish aquatic toxicity + 0.9281 92.81%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 97.80% 91.11%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.57% 83.57%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.68% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.52% 95.56%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 82.37% 91.79%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 82.26% 80.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 10459177
LOTUS LTS0114437
wikiData Q105193837