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Pleofungin C

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 eaed913f-1151-4adb-a28f-945ad714b6ca
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-14-[(1R)-1-hydroxyethyl]-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,8,17-tri(propan-2-yl)-1,4,25-trioxa-7,10,13,16,19,22-hexazacyclooctacos-27-yl]-3-methyl-2-(methylamino)pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H96N8O14/c1-22-32(14)40(55-18)47(66)59-42-35(17)74-52(71)37(24-27(4)5)61(20)49(68)33(15)56-48(67)43(30(10)11)62(21)51(70)41(34(16)63)58-45(64)36(23-26(2)3)60(19)50(69)39(29(8)9)57-46(65)38(25-28(6)7)75-54(73)44(31(12)13)76-53(42)72/h26-44,55,63H,22-25H2,1-21H3,(H,56,67)(H,57,65)(H,58,64)(H,59,66)/t32-,33-,34+,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChI Key JLJBIBLPLBFDGE-NJNKWCJISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H96N8O14
Molecular Weight 1081.40 g/mol
Exact Mass 1080.70459977 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 7.50
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pleofungin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8084 80.84%
Caco-2 - 0.8579 85.79%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.4047 40.47%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.7799 77.99%
OATP1B3 inhibitior + 0.8834 88.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9318 93.18%
BSEP inhibitior + 0.7282 72.82%
P-glycoprotein inhibitior + 0.7457 74.57%
P-glycoprotein substrate + 0.8413 84.13%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7768 77.68%
CYP3A4 inhibition - 0.6777 67.77%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.8976 89.76%
CYP2D6 inhibition - 0.9316 93.16%
CYP1A2 inhibition - 0.9337 93.37%
CYP2C8 inhibition + 0.5798 57.98%
CYP inhibitory promiscuity - 0.9903 99.03%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6190 61.90%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9007 90.07%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4056 40.56%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7453 74.53%
Acute Oral Toxicity (c) III 0.6833 68.33%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.6987 69.87%
Thyroid receptor binding + 0.5710 57.10%
Glucocorticoid receptor binding + 0.6925 69.25%
Aromatase binding + 0.6108 61.08%
PPAR gamma + 0.7638 76.38%
Honey bee toxicity - 0.7433 74.33%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity - 0.5498 54.98%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.77% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.07% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.92% 85.14%
CHEMBL255 P29275 Adenosine A2b receptor 96.68% 98.59%
CHEMBL1949 P62937 Cyclophilin A 96.57% 98.57%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.54% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.31% 89.50%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.88% 90.93%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.22% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.15% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.10% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.61% 95.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.42% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.02% 96.31%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.61% 94.66%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.41% 94.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.29% 89.00%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.53% 97.56%
CHEMBL3691 Q13822 Autotaxin 83.44% 96.39%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.90% 96.47%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.71% 96.38%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.55% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.46% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.26% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.72% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 80.07% 100.00%

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 16067306
LOTUS LTS0031886
wikiData Q77505888