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Micropeptin KR 1002

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 2b6d4bd8-f6cb-4a66-ad2e-c16c8135c19c
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-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-5-[(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) CCCC(=O)NC(CCC(=O)N)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CC3CCC(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
SMILES (Isomeric) CCCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3CCC(C=C3)O)O)CC4=CC=CC=C4)C)CC5=CC=C(C=C5)O)C(C)C)C
InChI InChI=1S/C51H70N8O13/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/h7-9,11-13,15-17,19-20,28-29,31,33,35-39,42-44,60-61,64H,6,10,14,18,21-27H2,1-5H3,(H2,52,62)(H,53,63)(H,54,66)(H,55,68)(H,56,67)(H,57,65)/t29-,31?,33?,35-,36-,37-,38-,39-,42+,43-,44-/m0/s1
InChI Key UDOWEWNWQMROSG-RTEXHQORSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H70N8O13
Molecular Weight 1003.10 g/mol
Exact Mass 1002.50623432 g/mol
Topological Polar Surface Area (TPSA) 316.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 0.12
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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DTXSID901334649

2D Structure

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2D Structure of Micropeptin KR 1002

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5809 58.09%
Caco-2 - 0.8709 87.09%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4394 43.94%
OATP2B1 inhibitior - 0.7148 71.48%
OATP1B1 inhibitior + 0.8083 80.83%
OATP1B3 inhibitior + 0.9127 91.27%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8693 86.93%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.8934 89.34%
CYP3A4 substrate + 0.7346 73.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition + 0.6116 61.16%
CYP2C9 inhibition - 0.8837 88.37%
CYP2C19 inhibition - 0.8393 83.93%
CYP2D6 inhibition - 0.8502 85.02%
CYP1A2 inhibition - 0.9028 90.28%
CYP2C8 inhibition + 0.7674 76.74%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5914 59.14%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9039 90.39%
Skin irritation - 0.7807 78.07%
Skin corrosion - 0.9209 92.09%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6667 66.67%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.6459 64.59%
skin sensitisation - 0.8818 88.18%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8901 89.01%
Acute Oral Toxicity (c) III 0.6451 64.51%
Estrogen receptor binding + 0.8271 82.71%
Androgen receptor binding + 0.7094 70.94%
Thyroid receptor binding + 0.5935 59.35%
Glucocorticoid receptor binding + 0.5711 57.11%
Aromatase binding + 0.5889 58.89%
PPAR gamma + 0.8041 80.41%
Honey bee toxicity - 0.6913 69.13%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9745 97.45%

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 99.07% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.86% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.02% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.41% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 95.24% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.82% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.11% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.04% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.83% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.55% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.97% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.65% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.84% 97.14%
CHEMBL1949 P62937 Cyclophilin A 87.55% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.54% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.39% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.32% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.10% 91.19%
CHEMBL236 P41143 Delta opioid receptor 84.90% 99.35%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.49% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.11% 96.47%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.79% 86.33%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.34% 97.23%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 83.04% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.80% 95.50%
CHEMBL2535 P11166 Glucose transporter 81.55% 98.75%

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 146683625
LOTUS LTS0197105
wikiData Q105270467