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Micropeptin HU895A

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 90c5e1db-8315-4842-9d54-d142cd339672
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-5-[(3-chloro-4-methoxyphenyl)methyl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-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]-2,3-dihydroxypropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H62ClN9O12/c1-8-20(4)32-38(59)49(6)26(17-22-11-13-28(61-7)23(41)16-22)34(55)47-30(19(2)3)39(60)62-21(5)31(48-35(56)27(52)18-51)36(57)45-24(10-9-15-44-40(42)43)33(54)46-25-12-14-29(53)50(32)37(25)58/h11,13,16,19-21,24-27,29-32,51-53H,8-10,12,14-15,17-18H2,1-7H3,(H,45,57)(H,46,54)(H,47,55)(H,48,56)(H4,42,43,44)/t20-,21+,24-,25-,26-,27+,29+,30-,31-,32-/m0/s1
InChI Key FSJIJAPZQVZIBD-PFHMNZNFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H62ClN9O12
Molecular Weight 896.40 g/mol
Exact Mass 895.4206461 g/mol
Topological Polar Surface Area (TPSA) 318.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -1.98
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 13

Synonyms

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CHEMBL1075639
DTXSID201333921

2D Structure

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2D Structure of Micropeptin HU895A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6659 66.59%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.6502 65.02%
OATP2B1 inhibitior - 0.5823 58.23%
OATP1B1 inhibitior + 0.8170 81.70%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7751 77.51%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8781 87.81%
CYP3A4 substrate + 0.7421 74.21%
CYP2C9 substrate - 0.8103 81.03%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition - 0.8815 88.15%
CYP2C9 inhibition - 0.7830 78.30%
CYP2C19 inhibition - 0.7623 76.23%
CYP2D6 inhibition - 0.8350 83.50%
CYP1A2 inhibition - 0.7973 79.73%
CYP2C8 inhibition + 0.8060 80.60%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.5740 57.40%
Eye corrosion - 0.9815 98.15%
Eye irritation - 0.9080 90.80%
Skin irritation - 0.7619 76.19%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4148 41.48%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5396 53.96%
skin sensitisation - 0.8302 83.02%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.6913 69.13%
Acute Oral Toxicity (c) III 0.5963 59.63%
Estrogen receptor binding + 0.8194 81.94%
Androgen receptor binding + 0.6887 68.87%
Thyroid receptor binding + 0.6142 61.42%
Glucocorticoid receptor binding + 0.6042 60.42%
Aromatase binding + 0.6463 64.63%
PPAR gamma + 0.7698 76.98%
Honey bee toxicity - 0.7048 70.48%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5152 51.52%
Fish aquatic toxicity + 0.6935 69.35%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.84% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.81% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.65% 94.45%
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.57% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.78% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.62% 95.89%
CHEMBL4072 P07858 Cathepsin B 96.54% 93.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.50% 99.17%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.54% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.32% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.48% 93.03%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 91.31% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.16% 95.56%
CHEMBL1949 P62937 Cyclophilin A 90.96% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 90.88% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.63% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.43% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.34% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.27% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.84% 96.90%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.12% 90.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 87.77% 97.50%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 87.77% 85.83%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.73% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.66% 93.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.51% 92.29%
CHEMBL255 P29275 Adenosine A2b receptor 87.39% 98.59%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.11% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.51% 97.25%
CHEMBL4208 P20618 Proteasome component C5 85.97% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.04% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.03% 96.21%
CHEMBL340 P08684 Cytochrome P450 3A4 84.14% 91.19%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.12% 100.00%
CHEMBL2000 P03952 Plasma kallikrein 82.26% 93.92%
CHEMBL2443 P49862 Kallikrein 7 82.21% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.20% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.77% 90.24%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.30% 92.32%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.64% 94.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.53% 96.00%
CHEMBL226 P30542 Adenosine A1 receptor 80.51% 95.93%
CHEMBL3384 Q16512 Protein kinase N1 80.13% 80.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.02% 89.00%

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 44255064
LOTUS LTS0011111
wikiData Q77508488