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Micropeptin KB956

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 4d0f6e3f-bf07-495c-ba28-d46c97eeea6a
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-methoxy-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-(butanoylamino)-4-oxobutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H72N10O12/c1-10-16-33(57)50-31(24-35(58)67-9)40(60)54-37-27(6)68-45(65)36(26(5)11-2)53-41(61)32(23-28-17-13-12-14-18-28)55(7)44(64)38(25(3)4)56-34(66-8)21-20-30(43(56)63)52-39(59)29(51-42(37)62)19-15-22-49-46(47)48/h12-14,17-18,25-27,29-32,34,36-38H,10-11,15-16,19-24H2,1-9H3,(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,54,60)(H4,47,48,49)/t26-,27-,29-,30-,31+,32-,34+,36-,37-,38-/m0/s1
InChI Key ARGQMCNKKANSBS-BQKCPCLZSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72N10O12
Molecular Weight 957.10 g/mol
Exact Mass 956.53311777 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.49
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 17

Synonyms

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DTXSID201046536

2D Structure

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2D Structure of Micropeptin KB956

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6063 60.63%
Caco-2 - 0.8624 86.24%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.6638 66.38%
OATP2B1 inhibitior - 0.7119 71.19%
OATP1B1 inhibitior + 0.7998 79.98%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9320 93.20%
P-glycoprotein inhibitior + 0.7618 76.18%
P-glycoprotein substrate + 0.8865 88.65%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate + 0.5820 58.20%
CYP2D6 substrate - 0.8515 85.15%
CYP3A4 inhibition - 0.7610 76.10%
CYP2C9 inhibition - 0.7660 76.60%
CYP2C19 inhibition - 0.7287 72.87%
CYP2D6 inhibition - 0.8717 87.17%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition + 0.7910 79.10%
CYP inhibitory promiscuity - 0.9773 97.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6135 61.35%
Eye corrosion - 0.9849 98.49%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9249 92.49%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6764 67.64%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5096 50.96%
skin sensitisation - 0.8546 85.46%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.6249 62.49%
Acute Oral Toxicity (c) III 0.5670 56.70%
Estrogen receptor binding + 0.8119 81.19%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding + 0.6166 61.66%
Glucocorticoid receptor binding + 0.6233 62.33%
Aromatase binding + 0.6663 66.63%
PPAR gamma + 0.7934 79.34%
Honey bee toxicity - 0.7047 70.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.8210 82.10%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.90% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.19% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.13% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.95% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.90% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.33% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.18% 95.56%
CHEMBL4072 P07858 Cathepsin B 92.59% 93.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.64% 97.64%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.24% 94.66%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.22% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.75% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.68% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.34% 97.14%
CHEMBL3837 P07711 Cathepsin L 89.03% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.99% 97.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 85.23% 96.31%
CHEMBL255 P29275 Adenosine A2b receptor 84.65% 98.59%
CHEMBL2535 P11166 Glucose transporter 84.43% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.17% 99.23%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.13% 92.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.69% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.61% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.53% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.53% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.16% 100.00%
CHEMBL1949 P62937 Cyclophilin A 80.72% 98.57%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.42% 97.33%
CHEMBL221 P23219 Cyclooxygenase-1 80.40% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.21% 90.71%

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 146683769
LOTUS LTS0105136
wikiData Q104917308