PlantaeDB Logo
Login Sign-up

Pleofungin A

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 f697b7bf-48fc-468c-82a3-33d97a25691e
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-[(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-2,17-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/C55H98N8O14/c1-22-32(13)40(56-18)48(67)60-43-36(17)75-53(72)38(25-28(5)6)62(20)50(69)34(15)57-49(68)44(30(9)10)63(21)52(71)42(35(16)64)59-46(65)37(24-27(3)4)61(19)51(70)41(33(14)23-2)58-47(66)39(26-29(7)8)76-55(74)45(31(11)12)77-54(43)73/h27-45,56,64H,22-26H2,1-21H3,(H,57,68)(H,58,66)(H,59,65)(H,60,67)/t32-,33-,34-,35+,36+,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChI Key BHLZAVHBILJGRP-XKEFQTPGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C55H98N8O14
Molecular Weight 1095.40 g/mol
Exact Mass 1094.72024983 g/mol
Topological Polar Surface Area (TPSA) 288.00 Ų
XlogP 7.80
Atomic LogP (AlogP) 2.71
H-Bond Acceptor 15
H-Bond Donor 6
Rotatable Bonds 16

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Pleofungin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8084 80.84%
Caco-2 - 0.8585 85.85%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4047 40.47%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.7858 78.58%
OATP1B3 inhibitior + 0.8834 88.34%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9318 93.18%
BSEP inhibitior + 0.7915 79.15%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.8410 84.10%
CYP3A4 substrate + 0.7031 70.31%
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 + 0.5923 59.23%
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 - 0.9001 90.01%
Skin irritation - 0.7756 77.56%
Skin corrosion - 0.9243 92.43%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4125 41.25%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8797 87.97%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.5860 58.60%
Acute Oral Toxicity (c) III 0.6833 68.33%
Estrogen receptor binding + 0.7943 79.43%
Androgen receptor binding + 0.7099 70.99%
Thyroid receptor binding + 0.5755 57.55%
Glucocorticoid receptor binding + 0.7091 70.91%
Aromatase binding + 0.6110 61.10%
PPAR gamma + 0.7777 77.77%
Honey bee toxicity - 0.7147 71.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity - 0.5498 54.98%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.03% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.95% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.59% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 96.91% 98.59%
CHEMBL4072 P07858 Cathepsin B 96.18% 93.67%
CHEMBL1949 P62937 Cyclophilin A 95.73% 98.57%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.78% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.29% 97.25%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.31% 89.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.02% 96.38%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 88.76% 90.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.86% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.33% 99.23%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.72% 94.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 86.11% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.31% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.17% 94.66%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.31% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.30% 89.00%
CHEMBL3691 Q13822 Autotaxin 84.29% 96.39%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.99% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.72% 95.71%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.63% 97.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.54% 89.34%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.48% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.77% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.20% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.63% 96.90%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.27% 85.83%
CHEMBL321 P14780 Matrix metalloproteinase 9 81.17% 92.12%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.96% 90.08%
CHEMBL4208 P20618 Proteasome component C5 80.54% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.31% 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 16067281
LOTUS LTS0206683
wikiData Q77310187