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Boletopsin 14

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 57943e6d-81f7-4252-b23a-5d6bbbe66be9
Taxonomy Organoheterocyclic compounds > Benzofurans > Dibenzofurans > Brominated dibenzofurans > Polybrominated dibenzofurans
IUPAC Name [1-acetyloxy-6,9-dibromo-3-(3,5-dibromo-4-hydroxyphenyl)-4,7,8-trihydroxydibenzofuran-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H12Br4O9/c1-5(27)33-21-10(7-3-8(23)15(29)9(24)4-7)16(30)20-12(22(21)34-6(2)28)11-13(25)17(31)18(32)14(26)19(11)35-20/h3-4,29-32H,1-2H3
InChI Key WPMSTGVYXCJMEV-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H12Br4O9
Molecular Weight 739.90 g/mol
Exact Mass 739.71738 g/mol
Topological Polar Surface Area (TPSA) 147.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.98
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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(1-acetyloxy-6,9-dibromo-3-(3,5-dibromo-4-hydroxyphenyl)-4,7,8-trihydroxydibenzofuran-2-yl) acetate
[1-acetyloxy-6,9-dibromo-3-(3,5-dibromo-4-hydroxyphenyl)-4,7,8-trihydroxydibenzofuran-2-yl] acetate
3-(Acetyloxy)-10,13-dibromo-5-(3,5-dibromo-4-hydroxyphenyl)-6,11,12-trihydroxy-8-oxatricyclo(7.4.0.0,)trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetic acid
3-(Acetyloxy)-10,13-dibromo-5-(3,5-dibromo-4-hydroxyphenyl)-6,11,12-trihydroxy-8-oxatricyclo[7.4.0.0,]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl acetic acid
RefChem:120904
CHEBI:221570
[1-acetyloxy-6,9-dibromo-3-(3,5-dibromo-4-hydroxyphenyl)-4,7,8-trihydroxydibenzouran-2-yl] acetate

2D Structure

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2D Structure of Boletopsin 14

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9707 97.07%
Caco-2 - 0.8086 80.86%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5107 51.07%
OATP2B1 inhibitior + 0.5777 57.77%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.8348 83.48%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.7222 72.22%
P-glycoprotein inhibitior - 0.5498 54.98%
P-glycoprotein substrate - 0.8250 82.50%
CYP3A4 substrate + 0.5377 53.77%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8304 83.04%
CYP3A4 inhibition - 0.8058 80.58%
CYP2C9 inhibition + 0.7738 77.38%
CYP2C19 inhibition - 0.6074 60.74%
CYP2D6 inhibition - 0.8911 89.11%
CYP1A2 inhibition - 0.6928 69.28%
CYP2C8 inhibition + 0.5779 57.79%
CYP inhibitory promiscuity + 0.5528 55.28%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8632 86.32%
Carcinogenicity (trinary) Danger 0.5100 51.00%
Eye corrosion - 0.9848 98.48%
Eye irritation - 0.6631 66.31%
Skin irritation - 0.7874 78.74%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4939 49.39%
Micronuclear + 0.8574 85.74%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8588 85.88%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6397 63.97%
Acute Oral Toxicity (c) III 0.5172 51.72%
Estrogen receptor binding + 0.8815 88.15%
Androgen receptor binding + 0.7103 71.03%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.7322 73.22%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.7424 74.24%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5105 51.05%
Fish aquatic toxicity + 1.0000 100.00%

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 97.57% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.48% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.61% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.08% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.05% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.88% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.30% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 86.54% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.18% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.04% 89.34%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.39% 80.96%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.07% 85.30%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.58% 83.10%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.53% 95.17%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 80.83% 98.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.20% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132555809
LOTUS LTS0119549
wikiData Q105149762