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Micropeptin 88 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 96146f24-8cf1-41a9-b4f7-f9c8b1a0be76
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C57H76N8O15/c1-8-13-44(68)58-41(28-35-16-20-37(66)21-17-35)50(71)60-40(56(77)78)24-26-45(69)62-48-33(6)80-57(79)47(32(5)9-2)63-52(73)43(30-34-14-11-10-12-15-34)64(7)55(76)49(31(3)4)65-46(70)27-25-39(54(65)75)59-51(72)42(61-53(48)74)29-36-18-22-38(67)23-19-36/h10-12,14-23,31-33,39-43,46-49,66-67,70H,8-9,13,24-30H2,1-7H3,(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,69)(H,63,73)(H,77,78)/t32-,33+,39-,40-,41-,42-,43-,46+,47-,48-,49-/m0/s1
InChI Key QVFJAFKXTMGGJM-TUJXHWQESA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C57H76N8O15
Molecular Weight 1113.30 g/mol
Exact Mass 1112.54301375 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 1.48
H-Bond Acceptor 14
H-Bond Donor 10
Rotatable Bonds 19

Synonyms

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CHEMBL554919

2D Structure

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2D Structure of Micropeptin 88 C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5117 51.17%
Caco-2 - 0.8688 86.88%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4466 44.66%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.7864 78.64%
OATP1B3 inhibitior + 0.9160 91.60%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.9096 90.96%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate + 0.8753 87.53%
CYP3A4 substrate + 0.7376 73.76%
CYP2C9 substrate - 0.5997 59.97%
CYP2D6 substrate - 0.8602 86.02%
CYP3A4 inhibition - 0.6482 64.82%
CYP2C9 inhibition - 0.8882 88.82%
CYP2C19 inhibition - 0.8206 82.06%
CYP2D6 inhibition - 0.8633 86.33%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.7821 78.21%
CYP inhibitory promiscuity - 0.9626 96.26%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6361 63.61%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.8990 89.90%
Skin irritation - 0.7948 79.48%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6871 68.71%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8948 89.48%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7079 70.79%
Acute Oral Toxicity (c) III 0.6692 66.92%
Estrogen receptor binding + 0.7976 79.76%
Androgen receptor binding + 0.7074 70.74%
Thyroid receptor binding + 0.6314 63.14%
Glucocorticoid receptor binding + 0.6459 64.59%
Aromatase binding + 0.6204 62.04%
PPAR gamma + 0.8095 80.95%
Honey bee toxicity - 0.7026 70.26%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9098 90.98%

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
CHEMBL2581 P07339 Cathepsin D 99.97% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.48% 96.61%
CHEMBL4072 P07858 Cathepsin B 98.29% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.51% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.74% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.89% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 95.53% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.18% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.85% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.84% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.99% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.46% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.13% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.53% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 91.26% 95.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.54% 82.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.19% 99.23%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.96% 96.31%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.34% 92.67%
CHEMBL236 P41143 Delta opioid receptor 88.15% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 88.08% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 86.10% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.02% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.96% 89.50%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.49% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.16% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL1949 P62937 Cyclophilin A 83.74% 98.57%
CHEMBL255 P29275 Adenosine A2b receptor 83.28% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.25% 93.03%
CHEMBL2535 P11166 Glucose transporter 83.08% 98.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.95% 97.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.57% 92.08%
CHEMBL259 P32245 Melanocortin receptor 4 80.80% 95.38%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.38% 91.71%
CHEMBL4393 P39900 Matrix metalloproteinase 12 80.28% 92.22%

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 10582067
LOTUS LTS0216992
wikiData Q105228634