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Micropeptin KB970A

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 813a9dd9-f577-44c6-aa50-30bd2975f507
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name methyl (3R)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-3-(hexanoylamino)-4-oxobutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H74N10O12/c1-9-11-13-20-34(58)51-32(25-36(60)68-8)41(62)55-38-28(6)69-46(67)37(27(5)10-2)54-42(63)33(24-29-17-14-12-15-18-29)56(7)45(66)39(26(3)4)57-35(59)22-21-31(44(57)65)53-40(61)30(52-43(38)64)19-16-23-50-47(48)49/h12,14-15,17-18,26-28,30-33,35,37-39,59H,9-11,13,16,19-25H2,1-8H3,(H,51,58)(H,52,64)(H,53,61)(H,54,63)(H,55,62)(H4,48,49,50)/t27-,28-,30-,31-,32+,33-,35+,37-,38-,39-/m0/s1
InChI Key DWZLBIMMIYHXSP-ISLSKMCZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C47H74N10O12
Molecular Weight 971.10 g/mol
Exact Mass 970.54876783 g/mol
Topological Polar Surface Area (TPSA) 323.00 Ų
XlogP 2.20
Atomic LogP (AlogP) -0.37
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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DTXSID201047241

2D Structure

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2D Structure of Micropeptin KB970A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5343 53.43%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5249 52.49%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.7978 79.78%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.8416 84.16%
P-glycoprotein inhibitior + 0.7491 74.91%
P-glycoprotein substrate + 0.8805 88.05%
CYP3A4 substrate + 0.7384 73.84%
CYP2C9 substrate + 0.5820 58.20%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.8334 83.34%
CYP2C9 inhibition - 0.8109 81.09%
CYP2C19 inhibition - 0.8054 80.54%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition - 0.8824 88.24%
CYP2C8 inhibition + 0.7915 79.15%
CYP inhibitory promiscuity - 0.9909 99.09%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6226 62.26%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9033 90.33%
Skin irritation - 0.7745 77.45%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis - 0.5628 56.28%
Human Ether-a-go-go-Related Gene inhibition - 0.4249 42.49%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5346 53.46%
skin sensitisation - 0.8544 85.44%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6572 65.72%
Acute Oral Toxicity (c) III 0.5760 57.60%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.6484 64.84%
Thyroid receptor binding + 0.6040 60.40%
Glucocorticoid receptor binding + 0.6294 62.94%
Aromatase binding + 0.6491 64.91%
PPAR gamma + 0.7964 79.64%
Honey bee toxicity - 0.7120 71.20%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.8881 88.81%

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 99.92% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.86% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.16% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 99.08% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.30% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.50% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.65% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.64% 95.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.59% 92.08%
CHEMBL4072 P07858 Cathepsin B 93.50% 93.67%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.46% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.02% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.28% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.26% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.60% 95.89%
CHEMBL3837 P07711 Cathepsin L 90.54% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.36% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.96% 94.66%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.79% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.90% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.66% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.42% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.99% 96.47%
CHEMBL226 P30542 Adenosine A1 receptor 85.79% 95.93%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.35% 95.00%
CHEMBL4644 P41968 Melanocortin receptor 3 84.23% 99.52%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.58% 96.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.79% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.77% 90.17%
CHEMBL3891 P07384 Calpain 1 82.71% 93.04%
CHEMBL1949 P62937 Cyclophilin A 81.75% 98.57%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.74% 98.59%

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 146683766
LOTUS LTS0104658
wikiData Q104990872