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Micropeptin KR998

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 69631318-5999-456c-9ec1-e52d26e9b7c6
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2S,5S,8S,11S,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]-2-(butanoylamino)pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H66N8O13/c1-6-10-41(63)53-35(21-23-40(52)62)45(65)57-44-29(4)72-51(71)43(28(2)3)56-47(67)38(26-32-15-19-34(61)20-16-32)58(5)50(70)39(27-30-11-8-7-9-12-30)59-42(64)24-22-36(49(59)69)54-46(66)37(55-48(44)68)25-31-13-17-33(60)18-14-31/h7-9,11-20,28-29,35-39,42-44,60-61,64H,6,10,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChI Key OOPLGLFZVDBGII-IHUTXGNJSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C51H66N8O13
Molecular Weight 999.10 g/mol
Exact Mass 998.47493419 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 2.80
Atomic LogP (AlogP) 0.35
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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CHEBI:212480
DTXSID701047353
(2S)-N-[(2S,5S,8S,11S,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]-2-(butanoylamino)pentanediamide

2D Structure

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2D Structure of Micropeptin KR998

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5768 57.68%
Caco-2 - 0.8726 87.26%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.3682 36.82%
OATP2B1 inhibitior - 0.7140 71.40%
OATP1B1 inhibitior + 0.8247 82.47%
OATP1B3 inhibitior + 0.9184 91.84%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8839 88.39%
P-glycoprotein inhibitior + 0.7498 74.98%
P-glycoprotein substrate + 0.8990 89.90%
CYP3A4 substrate + 0.7214 72.14%
CYP2C9 substrate - 0.7984 79.84%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.6041 60.41%
CYP2C9 inhibition - 0.8792 87.92%
CYP2C19 inhibition - 0.8318 83.18%
CYP2D6 inhibition - 0.8689 86.89%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition + 0.6963 69.63%
CYP inhibitory promiscuity - 0.9698 96.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6138 61.38%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9045 90.45%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9236 92.36%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3639 36.39%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8875 88.75%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8512 85.12%
Acute Oral Toxicity (c) III 0.6396 63.96%
Estrogen receptor binding + 0.8300 83.00%
Androgen receptor binding + 0.7224 72.24%
Thyroid receptor binding + 0.5920 59.20%
Glucocorticoid receptor binding + 0.5400 54.00%
Aromatase binding + 0.5938 59.38%
PPAR gamma + 0.7927 79.27%
Honey bee toxicity - 0.7422 74.22%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8865 88.65%

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 99.89% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.43% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.18% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.53% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.30% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.27% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.57% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.90% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.55% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.41% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.86% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.59% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.20% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.37% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.00% 95.89%
CHEMBL1949 P62937 Cyclophilin A 88.30% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.24% 99.23%
CHEMBL4072 P07858 Cathepsin B 86.56% 93.67%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.39% 89.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.22% 93.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.49% 82.69%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.01% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 83.86% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.44% 97.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.30% 97.23%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.04% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.85% 96.47%
CHEMBL2535 P11166 Glucose transporter 80.55% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.28% 82.38%
CHEMBL3837 P07711 Cathepsin L 80.14% 96.61%

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 146683626
LOTUS LTS0103225
wikiData Q105195525