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Paecilodepsipeptide 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

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Internal ID f24c183b-f7d4-4c67-807d-df5e28644dd7
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9R,15S,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32+,33+,34-/m0/s1
InChI Key JNXJCUUDHZAFNN-ZIWQVPDVSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C40H47N5O9
Molecular Weight 741.80 g/mol
Exact Mass 741.33737809 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 9

Synonyms

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(3R,6R,9R,15S,18S)-18-benzyl-9-((4-hydroxyphenyl)methyl)-6,15-dimethyl-3-((4-(3-methylbut-2-enoxy)phenyl)methyl)-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
(3R,6R,9R,15S,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
RefChem:169512
931423-99-3
CHEMBL224345
SCHEMBL31649432
CHEBI:198272

2D Structure

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2D Structure of Paecilodepsipeptide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8399 83.99%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6842 68.42%
OATP2B1 inhibitior + 0.5834 58.34%
OATP1B1 inhibitior + 0.8304 83.04%
OATP1B3 inhibitior + 0.9249 92.49%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9858 98.58%
P-glycoprotein inhibitior + 0.8186 81.86%
P-glycoprotein substrate + 0.7611 76.11%
CYP3A4 substrate + 0.6908 69.08%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8064 80.64%
CYP3A4 inhibition - 0.6711 67.11%
CYP2C9 inhibition - 0.8092 80.92%
CYP2C19 inhibition - 0.8225 82.25%
CYP2D6 inhibition - 0.8673 86.73%
CYP1A2 inhibition - 0.9023 90.23%
CYP2C8 inhibition + 0.8086 80.86%
CYP inhibitory promiscuity - 0.8515 85.15%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6237 62.37%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9248 92.48%
Skin irritation - 0.7670 76.70%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8047 80.47%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5101 51.01%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.5195 51.95%
Acute Oral Toxicity (c) III 0.6757 67.57%
Estrogen receptor binding + 0.7922 79.22%
Androgen receptor binding + 0.8458 84.58%
Thyroid receptor binding + 0.6071 60.71%
Glucocorticoid receptor binding + 0.7029 70.29%
Aromatase binding + 0.5335 53.35%
PPAR gamma + 0.7743 77.43%
Honey bee toxicity - 0.7543 75.43%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9247 92.47%

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
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.47% 93.10%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.25% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.56% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.42% 92.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.02% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 91.82% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.57% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.17% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.03% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.92% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.32% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.24% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.92% 91.49%
CHEMBL4208 P20618 Proteasome component C5 86.46% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.91% 94.45%
CHEMBL2535 P11166 Glucose transporter 84.80% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.32% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.11% 90.08%

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 16216414
LOTUS LTS0111143
wikiData Q75059087