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Micropeptin 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 c2d5160e-ce17-4cbf-beff-967b472a8449
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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]amino]-4-(octanoylamino)-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C55H73N7O14/c1-6-7-8-9-13-16-44(65)56-39(26-28-46(67)68)49(69)60-48-33(4)76-55(75)47(32(2)3)59-51(71)42(30-36-19-23-38(64)24-20-36)61(5)54(74)43(31-34-14-11-10-12-15-34)62-45(66)27-25-40(53(62)73)57-50(70)41(58-52(48)72)29-35-17-21-37(63)22-18-35/h10-12,14-15,17-24,32-33,39-43,45,47-48,63-64,66H,6-9,13,16,25-31H2,1-5H3,(H,56,65)(H,57,70)(H,58,72)(H,59,71)(H,60,69)(H,67,68)/t33-,39+,40+,41+,42+,43+,45-,47+,48+/m1/s1
InChI Key UYWDIVWVEOWICI-YCNLCRJCSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C55H73N7O14
Molecular Weight 1056.20 g/mol
Exact Mass 1055.52155003 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 19

Synonyms

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CHEMBL541960

2D Structure

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2D Structure of Micropeptin D

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5576 55.76%
Caco-2 - 0.8687 86.87%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5061 50.61%
OATP2B1 inhibitior - 0.7162 71.62%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9040 90.40%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.9345 93.45%
P-glycoprotein inhibitior + 0.7460 74.60%
P-glycoprotein substrate + 0.8848 88.48%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 0.5905 59.05%
CYP2D6 substrate - 0.8595 85.95%
CYP3A4 inhibition - 0.6017 60.17%
CYP2C9 inhibition - 0.8770 87.70%
CYP2C19 inhibition - 0.8374 83.74%
CYP2D6 inhibition - 0.8515 85.15%
CYP1A2 inhibition - 0.9278 92.78%
CYP2C8 inhibition + 0.7290 72.90%
CYP inhibitory promiscuity - 0.9619 96.19%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6424 64.24%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9019 90.19%
Skin irritation - 0.7939 79.39%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6754 67.54%
Micronuclear + 0.8900 89.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8957 89.57%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7461 74.61%
Acute Oral Toxicity (c) III 0.6664 66.64%
Estrogen receptor binding + 0.8270 82.70%
Androgen receptor binding + 0.7286 72.86%
Thyroid receptor binding + 0.6054 60.54%
Glucocorticoid receptor binding + 0.5866 58.66%
Aromatase binding + 0.5834 58.34%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.7638 76.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6750 67.50%
Fish aquatic toxicity + 0.9638 96.38%

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%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.23% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 98.08% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.05% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.66% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.58% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 95.18% 83.82%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.84% 95.89%
CHEMBL4072 P07858 Cathepsin B 94.39% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.78% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.73% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.45% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.67% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.86% 97.14%
CHEMBL221 P23219 Cyclooxygenase-1 91.50% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.15% 99.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.23% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.80% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.47% 94.45%
CHEMBL1949 P62937 Cyclophilin A 87.71% 98.57%
CHEMBL5255 O00206 Toll-like receptor 4 87.44% 92.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.16% 90.71%
CHEMBL3891 P07384 Calpain 1 86.44% 93.04%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.22% 96.47%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 85.20% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.20% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.13% 97.33%
CHEMBL236 P41143 Delta opioid receptor 84.82% 99.35%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.41% 95.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.31% 91.19%
CHEMBL4608 P33032 Melanocortin receptor 5 84.15% 97.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.00% 94.66%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.82% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.94% 93.99%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.76% 97.09%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.91% 100.00%

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 42638300
LOTUS LTS0174313
wikiData Q75058443