PlantaeDB Logo
Login Sign-up

Piperazimycin 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

Top
Internal ID dfd2f294-d6a2-48ee-a5dc-cb3aef13ef7b
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,5S,10S,13R,15R,23S,26S)-5-chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylhepta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone
SMILES (Canonical) CC(C)C=CC=CCC1C(=O)N2C(CC(CN2)Cl)C(=O)N3C(CCCN3)C(=O)NC(C(=O)OCC(=O)N4C(CC(CN4)O)C(=O)N1)(C)CO
SMILES (Isomeric) CC(C)/C=C/C=C/C[C@H]1C(=O)N2[C@H](C[C@@H](CN2)Cl)C(=O)N3[C@@H](CCCN3)C(=O)N[C@@](C(=O)OCC(=O)N4[C@H](C[C@H](CN4)O)C(=O)N1)(C)CO
InChI InChI=1S/C31H47ClN8O9/c1-18(2)8-5-4-6-9-21-28(46)40-24(12-19(32)14-34-40)29(47)39-22(10-7-11-33-39)27(45)37-31(3,17-41)30(48)49-16-25(43)38-23(26(44)36-21)13-20(42)15-35-38/h4-6,8,18-24,33-35,41-42H,7,9-17H2,1-3H3,(H,36,44)(H,37,45)/b6-4+,8-5+/t19-,20+,21-,22-,23+,24+,31-/m0/s1
InChI Key JQWUSEVRGIXWTP-HOEXFSFOSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C31H47ClN8O9
Molecular Weight 711.20 g/mol
Exact Mass 710.3154528 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 0.30
Atomic LogP (AlogP) -2.27
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

Top
(3R,5S,10S,13R,15R,23S,26S)-5-Chloro-15-hydroxy-23-(hydroxymethyl)-23-methyl-10-[(2E,4E)-6-methylhepta-2,4-dienyl]-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacontane-2,9,12,19,22,25-hexone

2D Structure

Top
2D Structure of Piperazimycin B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8576 85.76%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6121 61.21%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8080 80.80%
OATP1B3 inhibitior + 0.9295 92.95%
MATE1 inhibitior - 0.9812 98.12%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9538 95.38%
P-glycoprotein inhibitior + 0.7392 73.92%
P-glycoprotein substrate + 0.7435 74.35%
CYP3A4 substrate + 0.7179 71.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.7529 75.29%
CYP2C9 inhibition - 0.7515 75.15%
CYP2C19 inhibition - 0.6822 68.22%
CYP2D6 inhibition - 0.8835 88.35%
CYP1A2 inhibition - 0.8301 83.01%
CYP2C8 inhibition + 0.5850 58.50%
CYP inhibitory promiscuity - 0.9219 92.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.4245 42.45%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9263 92.63%
Skin irritation - 0.7603 76.03%
Skin corrosion - 0.9173 91.73%
Ames mutagenesis - 0.5148 51.48%
Human Ether-a-go-go-Related Gene inhibition - 0.4290 42.90%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5235 52.35%
skin sensitisation - 0.8294 82.94%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7043 70.43%
Acute Oral Toxicity (c) III 0.5944 59.44%
Estrogen receptor binding + 0.7959 79.59%
Androgen receptor binding + 0.7048 70.48%
Thyroid receptor binding + 0.6001 60.01%
Glucocorticoid receptor binding + 0.6636 66.36%
Aromatase binding + 0.5798 57.98%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.7110 71.10%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.7331 73.31%

Targets

Top

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 97.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.59% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.96% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.23% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.47% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.22% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.34% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.73% 96.77%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.12% 88.56%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.98% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 88.18% 95.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.15% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.52% 97.14%
CHEMBL1937 Q92769 Histone deacetylase 2 87.18% 94.75%
CHEMBL340 P08684 Cytochrome P450 3A4 86.27% 91.19%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 86.21% 97.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.73% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.59% 95.89%
CHEMBL202 P00374 Dihydrofolate reductase 83.79% 89.92%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.78% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.71% 93.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.47% 92.78%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.46% 89.50%
CHEMBL204 P00734 Thrombin 83.23% 96.01%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.96% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.59% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.63% 100.00%
CHEMBL1902 P62942 FK506-binding protein 1A 80.81% 97.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.62% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.00% 90.71%

Plants that contains it

Top
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

Top
PubChem 16103270
LOTUS LTS0069964
wikiData Q77562869