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Polyoxypeptin 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 61fa29bf-a907-4e68-82e1-b68196ef2fd3
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-[(2R,5R,6R)-6-ethyl-2-hydroxy-5-[(2S)-2-methylbutyl]oxan-2-yl]-2-hydroxy-N-[(1R,6R,7S,10S,13S,14S,21R,24R)-6,9,23-trihydroxy-6,24-dimethyl-2,8,11,15,22,25-hexaoxo-10,13-di(propan-2-yl)-12-oxa-3,9,16,17,23,26,27-heptazatetracyclo[24.4.0.03,7.016,21]triacontan-14-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H76N8O14/c1-11-26(7)23-28-17-18-45(63,67-31(28)12-2)44(10,62)42(60)48-32-34(25(5)6)66-41(59)33(24(3)4)53(65)40(58)35-43(9,61)19-22-49(35)37(55)29-15-13-20-46-50(29)36(54)27(8)52(64)38(56)30-16-14-21-47-51(30)39(32)57/h24-35,46-47,61-65H,11-23H2,1-10H3,(H,48,60)/t26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44+,45+/m0/s1
InChI Key SJECZDQCXSPZOK-SAYJIOBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76N8O14
Molecular Weight 953.10 g/mol
Exact Mass 952.54809913 g/mol
Topological Polar Surface Area (TPSA) 291.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.33
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Polyoxypeptin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5895 58.95%
Caco-2 - 0.8567 85.67%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4990 49.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8309 83.09%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8139 81.39%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8259 82.59%
CYP3A4 substrate + 0.7299 72.99%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8618 86.18%
CYP3A4 inhibition - 0.7186 71.86%
CYP2C9 inhibition - 0.7587 75.87%
CYP2C19 inhibition - 0.7291 72.91%
CYP2D6 inhibition - 0.8715 87.15%
CYP1A2 inhibition - 0.8746 87.46%
CYP2C8 inhibition + 0.6846 68.46%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.4972 49.72%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9015 90.15%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4861 48.61%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5177 51.77%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7544 75.44%
Acute Oral Toxicity (c) III 0.6020 60.20%
Estrogen receptor binding + 0.7969 79.69%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding + 0.6279 62.79%
Glucocorticoid receptor binding + 0.7601 76.01%
Aromatase binding + 0.6142 61.42%
PPAR gamma + 0.7947 79.47%
Honey bee toxicity - 0.6880 68.80%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8822 88.22%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.74% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.30% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.33% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.25% 93.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 94.74% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.58% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.51% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.45% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.37% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.18% 97.14%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.28% 90.93%
CHEMBL255 P29275 Adenosine A2b receptor 89.96% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.71% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.67% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 89.42% 95.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.31% 90.08%
CHEMBL1914 P06276 Butyrylcholinesterase 88.96% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.85% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.31% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.53% 96.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.37% 96.77%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.24% 95.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.12% 94.50%
CHEMBL1902 P62942 FK506-binding protein 1A 84.87% 97.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.95% 95.56%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.94% 99.17%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 83.44% 92.68%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.27% 96.21%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.17% 89.34%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.72% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.70% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 82.55% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.16% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.28% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.17% 93.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 81.00% 98.99%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.86% 100.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.55% 95.36%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.48% 93.03%
CHEMBL1937 Q92769 Histone deacetylase 2 80.16% 94.75%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 80.07% 97.86%

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 10440904
LOTUS LTS0246553
wikiData Q77376803