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Polyoxypeptin

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 6b8c0a2f-97c4-4e01-9823-10b1286eba75
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,24S,29R)-6,9,23,29-tetrahydroxy-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/C45H76N8O15/c1-11-25(7)20-27-15-16-45(64,68-31(27)12-2)44(10,63)42(61)48-32-34(24(5)6)67-41(60)33(23(3)4)53(66)40(59)35-43(9,62)17-19-49(35)37(56)30-21-28(54)22-47-51(30)36(55)26(8)52(65)38(57)29-14-13-18-46-50(29)39(32)58/h23-35,46-47,54,62-66H,11-22H2,1-10H3,(H,48,61)/t25-,26-,27+,28+,29+,30+,31+,32-,33-,34-,35+,43+,44+,45+/m0/s1
InChI Key IHVXCLXQTOSBMJ-FINQWCIQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H76N8O15
Molecular Weight 969.10 g/mol
Exact Mass 968.54301375 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.70
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Polyoxypeptin

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 - 0.8579 85.79%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.4990 49.90%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8218 82.18%
OATP1B3 inhibitior + 0.9258 92.58%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8252 82.52%
P-glycoprotein inhibitior + 0.7454 74.54%
P-glycoprotein substrate + 0.8412 84.12%
CYP3A4 substrate + 0.7423 74.23%
CYP2C9 substrate - 0.7991 79.91%
CYP2D6 substrate - 0.8492 84.92%
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 + 0.7443 74.43%
CYP inhibitory promiscuity - 0.9571 95.71%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.4972 49.72%
Eye corrosion - 0.9812 98.12%
Eye irritation - 0.9008 90.08%
Skin irritation - 0.7588 75.88%
Skin corrosion - 0.9142 91.42%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4646 46.46%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5077 50.77%
skin sensitisation - 0.8372 83.72%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7895 78.95%
Acute Oral Toxicity (c) III 0.6020 60.20%
Estrogen receptor binding + 0.7935 79.35%
Androgen receptor binding + 0.7599 75.99%
Thyroid receptor binding + 0.6327 63.27%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.6088 60.88%
PPAR gamma + 0.7950 79.50%
Honey bee toxicity - 0.6489 64.89%
Biodegradation - 0.8250 82.50%
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 99.80% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 98.11% 96.61%
CHEMBL2581 P07339 Cathepsin D 97.51% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.41% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.72% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 96.29% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 96.06% 91.03%
CHEMBL4072 P07858 Cathepsin B 95.42% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.06% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.94% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.09% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.01% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.12% 89.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.07% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.74% 90.08%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.39% 95.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 90.36% 90.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.09% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 89.89% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.81% 93.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.57% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.93% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 87.43% 97.79%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.19% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.15% 89.34%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.08% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 85.76% 97.05%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.95% 94.50%
CHEMBL226 P30542 Adenosine A1 receptor 84.12% 95.93%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 84.01% 97.86%
CHEMBL340 P08684 Cytochrome P450 3A4 83.74% 91.19%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.71% 92.78%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.66% 96.90%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 82.90% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.74% 95.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.68% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.41% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.11% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.09% 93.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.82% 91.07%
CHEMBL237 P41145 Kappa opioid receptor 81.73% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.55% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.37% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.35% 96.21%

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 10985887
LOTUS LTS0203545
wikiData Q77569794