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Loggerpeptin 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 85dc44c1-5f26-484e-955d-6f8333acd908
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,3S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-(butanoylamino)propanoyl]amino]-3-hydroxybutanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H72N8O13/c1-10-14-38(61)51-28(6)43(63)55-41(29(7)59)46(66)56-42-30(8)71-50(70)40(27(4)5)54-45(65)36(24-32-17-19-33(60)20-18-32)57(9)49(69)37(25-31-15-12-11-13-16-31)58-39(62)22-21-34(48(58)68)52-44(64)35(23-26(2)3)53-47(42)67/h11-13,15-20,26-30,34-37,39-42,59-60,62H,10,14,21-25H2,1-9H3,(H,51,61)(H,52,64)(H,53,67)(H,54,65)(H,55,63)(H,56,66)/t28-,29-,30+,34-,35-,36-,37-,39+,40-,41-,42-/m0/s1
InChI Key UAVAEWGJORGZNS-VURJKFNOSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C50H72N8O13
Molecular Weight 993.20 g/mol
Exact Mass 992.52188438 g/mol
Topological Polar Surface Area (TPSA) 302.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 0.07
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID101334590

2D Structure

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2D Structure of Loggerpeptin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7224 72.24%
Caco-2 - 0.8686 86.86%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.3932 39.32%
OATP2B1 inhibitior - 0.7167 71.67%
OATP1B1 inhibitior + 0.8028 80.28%
OATP1B3 inhibitior + 0.9045 90.45%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9038 90.38%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.8978 89.78%
CYP3A4 substrate + 0.7296 72.96%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8303 83.03%
CYP3A4 inhibition - 0.6189 61.89%
CYP2C9 inhibition - 0.8480 84.80%
CYP2C19 inhibition - 0.8103 81.03%
CYP2D6 inhibition - 0.8710 87.10%
CYP1A2 inhibition - 0.9067 90.67%
CYP2C8 inhibition + 0.7475 74.75%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6377 63.77%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7919 79.19%
Skin corrosion - 0.9265 92.65%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4463 44.63%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8879 88.79%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.6702 67.02%
Acute Oral Toxicity (c) III 0.6507 65.07%
Estrogen receptor binding + 0.8351 83.51%
Androgen receptor binding + 0.7052 70.52%
Thyroid receptor binding + 0.5904 59.04%
Glucocorticoid receptor binding + 0.6117 61.17%
Aromatase binding + 0.6044 60.44%
PPAR gamma + 0.8145 81.45%
Honey bee toxicity - 0.7091 70.91%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9035 90.35%

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 99.96% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.53% 83.82%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.79% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.55% 91.11%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 95.25% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.16% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.53% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 92.49% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.90% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.79% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.39% 97.64%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.80% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.20% 96.31%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.15% 95.89%
CHEMBL1949 P62937 Cyclophilin A 89.91% 98.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.64% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.14% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.63% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.71% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.79% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.60% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.48% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 84.20% 98.59%
CHEMBL4072 P07858 Cathepsin B 84.00% 93.67%
CHEMBL2535 P11166 Glucose transporter 83.42% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.43% 85.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.66% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.43% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.57% 100.00%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.43% 88.42%

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 146683895
LOTUS LTS0053738
wikiData Q104203181