Klebsidin
| Internal ID | 0845dd42-7504-4e8c-986c-2a46b8ae7410 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[17-[[1-[[1-[[4-amino-1-[2-[[4-amino-1-[[2-[[1-[[1-[[1-[[1-(carboxymethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-20,23-di(butan-2-yl)-9-(hydroxymethyl)-2,5,8,11,14,19,22,25-octaoxo-1,4,7,10,13,18,21,24-octazabicyclo[24.3.0]nonacosan-6-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C93H129N23O27S/c1-8-49(5)77-91(141)103-56(28-29-70(121)97-42-71(122)102-65(46-117)87(137)109-63(40-74(125)126)81(131)99-44-73(124)115-31-16-22-66(115)89(139)113-78(50(6)9-2)92(142)114-77)82(132)106-59(34-51-18-12-10-13-19-51)84(134)107-60(35-52-20-14-11-15-21-52)85(135)111-64(39-69(95)120)93(143)116-32-17-23-67(116)88(138)110-62(38-68(94)119)80(130)98-43-72(123)112-76(48(3)4)90(140)104-57(30-33-144-7)83(133)108-61(37-54-41-96-47-101-54)86(136)105-58(79(129)100-45-75(127)128)36-53-24-26-55(118)27-25-53/h10-15,18-21,24-27,41,47-50,56-67,76-78,117-118H,8-9,16-17,22-23,28-40,42-46H2,1-7H3,(H2,94,119)(H2,95,120)(H,96,101)(H,97,121)(H,98,130)(H,99,131)(H,100,129)(H,102,122)(H,103,141)(H,104,140)(H,105,136)(H,106,132)(H,107,134)(H,108,133)(H,109,137)(H,110,138)(H,111,135)(H,112,123)(H,113,139)(H,114,142)(H,125,126)(H,127,128) |
| InChI Key | XNBIEFNBLNDRGW-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C93H129N23O27S |
| Molecular Weight | 2033.20 g/mol |
| Exact Mass | 2031.9148971 g/mol |
| Topological Polar Surface Area (TPSA) | 791.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -7.27 |
| H-Bond Acceptor | 27 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 45 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9078 | 90.78% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.5211 | 52.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8031 | 80.31% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8818 | 88.18% |
| CYP3A4 substrate | + | 0.7626 | 76.26% |
| CYP2C9 substrate | - | 0.6086 | 60.86% |
| CYP2D6 substrate | - | 0.8499 | 84.99% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.8402 | 84.02% |
| CYP2C19 inhibition | - | 0.8446 | 84.46% |
| CYP2D6 inhibition | - | 0.8820 | 88.20% |
| CYP1A2 inhibition | - | 0.9059 | 90.59% |
| CYP2C8 inhibition | + | 0.8501 | 85.01% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6103 | 61.03% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7856 | 78.56% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7066 | 70.66% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8810 | 88.10% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5721 | 57.21% |
| Estrogen receptor binding | - | 0.5719 | 57.19% |
| Androgen receptor binding | + | 0.7332 | 73.32% |
| Thyroid receptor binding | + | 0.8143 | 81.43% |
| Glucocorticoid receptor binding | + | 0.8473 | 84.73% |
| Aromatase binding | + | 0.8234 | 82.34% |
| PPAR gamma | + | 0.7605 | 76.05% |
| Honey bee toxicity | - | 0.6136 | 61.36% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 99.99% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.77% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.12% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.93% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.62% | 96.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.38% | 99.35% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.29% | 95.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.93% | 82.38% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 97.86% | 96.67% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.30% | 97.23% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.06% | 96.31% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.90% | 93.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.45% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.21% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.99% | 92.12% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.72% | 98.33% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.53% | 95.52% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 95.07% | 95.38% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 94.80% | 98.94% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.59% | 98.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.59% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.25% | 95.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.23% | 98.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.21% | 88.56% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 93.85% | 90.24% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.32% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 92.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.77% | 82.69% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.41% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.29% | 90.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.81% | 92.67% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 90.55% | 96.03% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.54% | 96.85% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.52% | 95.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.83% | 90.71% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.71% | 97.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.14% | 95.89% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 88.80% | 83.14% |
| CHEMBL4071 | P08311 | Cathepsin G | 88.77% | 94.64% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.31% | 91.81% |
| CHEMBL1801 | P00747 | Plasminogen | 88.27% | 92.44% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.71% | 96.90% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 86.98% | 88.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.67% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.63% | 95.50% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.62% | 98.05% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 85.46% | 96.67% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 85.12% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.99% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.88% | 95.83% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.75% | 91.71% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 84.69% | 87.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.29% | 90.20% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 84.19% | 92.50% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 83.96% | 99.52% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.85% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.74% | 97.14% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 83.42% | 92.22% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.61% | 96.37% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 82.54% | 97.00% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 82.48% | 94.36% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.95% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 146684527 |
| LOTUS | LTS0252289 |
| wikiData | Q105331546 |