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Pyrroxamycin

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 61184566-4803-4c5a-871d-225c059173a2
Taxonomy Organoheterocyclic compounds > Benzodioxanes > Benzo-1,3-dioxanes
IUPAC Name 2,3-dichloro-5-[(4S)-6,8-dichloro-4H-1,3-benzodioxin-4-yl]-4-nitro-1H-pyrrole
SMILES (Canonical) C1OC(C2=C(O1)C(=CC(=C2)Cl)Cl)C3=C(C(=C(N3)Cl)Cl)[N+](=O)[O-]
SMILES (Isomeric) C1O[C@@H](C2=C(O1)C(=CC(=C2)Cl)Cl)C3=C(C(=C(N3)Cl)Cl)[N+](=O)[O-]
InChI InChI=1S/C12H6Cl4N2O4/c13-4-1-5-10(6(14)2-4)21-3-22-11(5)8-9(18(19)20)7(15)12(16)17-8/h1-2,11,17H,3H2/t11-/m0/s1
InChI Key CUPRKSFMHRXAFA-NSHDSACASA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C12H6Cl4N2O4
Molecular Weight 384.00 g/mol
Exact Mass 383.905217 g/mol
Topological Polar Surface Area (TPSA) 80.10 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.99
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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Dioxapyrrolomycin
105888-54-8
2,3-dichloro-5-[(4S)-6,8-dichloro-4H-1,3-benzodioxin-4-yl]-4-nitro-1H-pyrrole
V9AXN5H81T
LL-F42248-alpha
2,3-dichloro-5-(6,8-dichloro-4H-1,3-benzodioxin-4-yl)-4-nitro-1H-pyrrole
AL-R2081
UNII-V9AXN5H81T
2,3-DICHLORO-5-((4S)-6,8-DICHLORO-4H-1,3-BENZODIOXIN-4-YL)-4-NITRO-1H-PYRROLE
4,5-Dichloro-2-(6',8'-dichloro-4'-H-1,3-benzodioxin-4'-yl)-3-nitropyrrole
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Pyrroxamycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9820 98.20%
Caco-2 - 0.5193 51.93%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.4861 48.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.6281 62.81%
P-glycoprotein inhibitior - 0.8264 82.64%
P-glycoprotein substrate - 0.9023 90.23%
CYP3A4 substrate + 0.6075 60.75%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.7962 79.62%
CYP2C9 inhibition + 0.5528 55.28%
CYP2C19 inhibition + 0.5691 56.91%
CYP2D6 inhibition - 0.8361 83.61%
CYP1A2 inhibition + 0.7903 79.03%
CYP2C8 inhibition - 0.6021 60.21%
CYP inhibitory promiscuity + 0.9371 93.71%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6912 69.12%
Carcinogenicity (trinary) Non-required 0.5519 55.19%
Eye corrosion - 0.9785 97.85%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7352 73.52%
Skin corrosion - 0.9231 92.31%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7429 74.29%
Micronuclear + 0.9600 96.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8301 83.01%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.6623 66.23%
Acute Oral Toxicity (c) III 0.5634 56.34%
Estrogen receptor binding + 0.8463 84.63%
Androgen receptor binding + 0.8028 80.28%
Thyroid receptor binding + 0.7755 77.55%
Glucocorticoid receptor binding + 0.8589 85.89%
Aromatase binding + 0.6159 61.59%
PPAR gamma + 0.8913 89.13%
Honey bee toxicity - 0.8185 81.85%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5282 52.82%
Fish aquatic toxicity + 0.9718 97.18%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.91% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL230 P35354 Cyclooxygenase-2 90.94% 89.63%
CHEMBL3401 O75469 Pregnane X receptor 89.96% 94.73%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.62% 88.84%
CHEMBL255 P29275 Adenosine A2b receptor 89.45% 98.59%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.88% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.62% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.46% 92.88%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 88.05% 94.80%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.36% 86.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.66% 96.95%
CHEMBL2104 Q99571 P2X purinoceptor 4 86.49% 97.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 85.86% 89.44%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 84.28% 94.55%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 84.15% 82.67%
CHEMBL3553 P29597 Tyrosine-protein kinase TYK2 83.33% 97.09%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.70% 97.88%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 82.16% 99.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.67% 95.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 81.63% 96.11%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.26% 92.29%
CHEMBL4208 P20618 Proteasome component C5 81.20% 90.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.00% 100.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.93% 86.92%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.49% 96.00%
CHEMBL2581 P07339 Cathepsin D 80.11% 98.95%

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 129138
LOTUS LTS0140878
wikiData Q105329758