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Pleofungin D

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 e4b99059-c83e-460a-8267-3c4941f3e17d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3S)-N-[(2S,5S,8S,11S,14S,17S,20S,23S,26R,27S)-8-[(2S)-butan-2-yl]-14-(hydroxymethyl)-10,16,20,22,26-pentamethyl-5,11,23-tris(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-2,17-di(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/c1-21-32(13)40(55-17)47(66)59-42-35(16)74-52(71)38(24-28(5)6)61(19)49(68)34(15)56-48(67)43(30(9)10)62(20)50(69)36(26-63)57-45(64)37(23-27(3)4)60(18)51(70)41(33(14)22-2)58-46(65)39(25-29(7)8)75-54(73)44(31(11)12)76-53(42)72/h27-44,55,63H,21-26H2,1-20H3,(H,56,67)(H,57,64)(H,58,65)(H,59,66)/t32-,33-,34-,35+,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
InChI Key GXFBCGGMHKXYFU-JSMYWGPYSA-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 7.40
Atomic LogP (AlogP) 2.32
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Pleofungin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6779 67.79%
Caco-2 - 0.8591 85.91%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.6129 61.29%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.7764 77.64%
OATP1B3 inhibitior + 0.8785 87.85%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.8245 82.45%
P-glycoprotein inhibitior + 0.7458 74.58%
P-glycoprotein substrate + 0.8532 85.32%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8022 80.22%
CYP3A4 inhibition - 0.6721 67.21%
CYP2C9 inhibition - 0.9076 90.76%
CYP2C19 inhibition - 0.9236 92.36%
CYP2D6 inhibition - 0.9343 93.43%
CYP1A2 inhibition - 0.9306 93.06%
CYP2C8 inhibition + 0.6052 60.52%
CYP inhibitory promiscuity - 0.9959 99.59%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.6088 60.88%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9003 90.03%
Skin irritation - 0.7811 78.11%
Skin corrosion - 0.9292 92.92%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4469 44.69%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8699 86.99%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5885 58.85%
Acute Oral Toxicity (c) III 0.6718 67.18%
Estrogen receptor binding + 0.8154 81.54%
Androgen receptor binding + 0.7091 70.91%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.7101 71.01%
Aromatase binding + 0.6221 62.21%
PPAR gamma + 0.7839 78.39%
Honey bee toxicity - 0.7287 72.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.7342 73.42%

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
CHEMBL2581 P07339 Cathepsin D 98.04% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.31% 93.67%
CHEMBL1949 P62937 Cyclophilin A 97.04% 98.57%
CHEMBL3837 P07711 Cathepsin L 96.69% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 95.50% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.88% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.05% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.60% 93.56%
CHEMBL332 P03956 Matrix metalloproteinase-1 87.99% 94.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.54% 99.23%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.50% 90.93%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.51% 96.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.46% 96.90%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.28% 94.66%
CHEMBL226 P30542 Adenosine A1 receptor 85.19% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.12% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 84.66% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.65% 97.29%
CHEMBL3691 Q13822 Autotaxin 84.56% 96.39%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.51% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.25% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.10% 96.77%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.41% 93.03%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.35% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.79% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.60% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.25% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.94% 89.34%
CHEMBL2443 P49862 Kallikrein 7 80.58% 94.00%

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 16067307
LOTUS LTS0232430
wikiData Q105023028