PlantaeDB Logo
Login Sign-up

Micropeptin KB992

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

Top
Internal ID 3c56becd-68c4-4a2d-b189-474860d80eaf
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2R)-N-[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-2-[(2S)-butan-2-yl]-21-methoxy-4,11-dimethyl-15-(2-methylpropyl)-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-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H72N8O13/c1-10-28(6)42-49(68)57(8)36(23-30-14-12-11-13-15-30)45(64)55-40(27(4)5)50(69)71-29(7)41(47(66)54-34(22-26(2)3)43(62)52-33-20-21-39(70-9)58(42)48(33)67)56-44(63)35(25-38(51)61)53-46(65)37(60)24-31-16-18-32(59)19-17-31/h11-19,26-29,33-37,39-42,59-60H,10,20-25H2,1-9H3,(H2,51,61)(H,52,62)(H,53,65)(H,54,66)(H,55,64)(H,56,63)/t28-,29-,33-,34-,35+,36-,37?,39+,40-,41-,42-/m0/s1
InChI Key LEMGGXYDKCZIKV-JQIPHXISSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C50H72N8O13
Molecular Weight 993.20 g/mol
Exact Mass 992.52188438 g/mol
Topological Polar Surface Area (TPSA) 305.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 16

Synonyms

Top
DTXSID801046441

2D Structure

Top
2D Structure of Micropeptin KB992

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6875 68.75%
Caco-2 - 0.8678 86.78%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.3987 39.87%
OATP2B1 inhibitior - 0.7182 71.82%
OATP1B1 inhibitior + 0.8095 80.95%
OATP1B3 inhibitior + 0.9248 92.48%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9640 96.40%
BSEP inhibitior + 0.7691 76.91%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate + 0.8893 88.93%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.6607 66.07%
CYP2C9 inhibition - 0.8508 85.08%
CYP2C19 inhibition - 0.8434 84.34%
CYP2D6 inhibition - 0.8997 89.97%
CYP1A2 inhibition - 0.8844 88.44%
CYP2C8 inhibition + 0.8044 80.44%
CYP inhibitory promiscuity - 0.9545 95.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6246 62.46%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7849 78.49%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4621 46.21%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5200 52.00%
skin sensitisation - 0.8814 88.14%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8587 85.87%
Nephrotoxicity - 0.6621 66.21%
Acute Oral Toxicity (c) III 0.6893 68.93%
Estrogen receptor binding + 0.8227 82.27%
Androgen receptor binding + 0.7163 71.63%
Thyroid receptor binding + 0.6106 61.06%
Glucocorticoid receptor binding + 0.6652 66.52%
Aromatase binding + 0.6405 64.05%
PPAR gamma + 0.8137 81.37%
Honey bee toxicity - 0.6654 66.54%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7519 75.19%

Targets

Top

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 99.95% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.30% 96.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.96% 90.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.17% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.10% 90.17%
CHEMBL3837 P07711 Cathepsin L 94.90% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.79% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.93% 97.64%
CHEMBL4040 P28482 MAP kinase ERK2 93.92% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.67% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.41% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 92.96% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.33% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.19% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.77% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.73% 90.08%
CHEMBL4072 P07858 Cathepsin B 91.59% 93.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.19% 97.09%
CHEMBL1255126 O15151 Protein Mdm4 90.91% 90.20%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 89.57% 97.33%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.33% 89.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.58% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.51% 95.89%
CHEMBL1949 P62937 Cyclophilin A 87.55% 98.57%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.74% 94.66%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.23% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.39% 91.19%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.18% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.65% 95.00%
CHEMBL2514 O95665 Neurotensin receptor 2 82.18% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.62% 89.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.45% 99.15%

Plants that contains it

Top
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

Top
PubChem 146683761
LOTUS LTS0026706
wikiData Q105150647