Odilorhabdin NOSO-95A
| Internal ID | 4892f6aa-1af8-420d-8f99-82c49b410b77 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S)-N-[(2S)-1-[[(2S,5S)-6-amino-1-[[(Z)-1-[[(2S,5S)-6-amino-1-(4-aminobutylamino)-5-hydroxy-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-5-hydroxy-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C54H101N23O14/c55-16-2-1-8-33(62)45(83)75-44(41(81)26-61)52(90)76-43(40(80)25-60)51(89)68-28-42(82)70-37(9-5-18-57)53(91)77-21-7-11-39(77)50(88)74-38(22-30-27-65-29-69-30)49(87)73-36(15-13-32(79)24-59)48(86)71-34(10-6-20-67-54(63)64)47(85)72-35(14-12-31(78)23-58)46(84)66-19-4-3-17-56/h10,27,29,31-33,35-41,43-44,78-81H,1-9,11-26,28,55-62H2,(H,65,69)(H,66,84)(H,68,89)(H,70,82)(H,71,86)(H,72,85)(H,73,87)(H,74,88)(H,75,83)(H,76,90)(H4,63,64,67)/b34-10-/t31-,32-,33-,35-,36-,37+,38-,39-,40-,41-,43-,44-/m0/s1 |
| InChI Key | ZDDTZHKHBWNHBP-XEABWGDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C54H101N23O14 |
| Molecular Weight | 1296.50 g/mol |
| Exact Mass | 1295.78983499 g/mol |
| Topological Polar Surface Area (TPSA) | 664.00 Ų |
| XlogP | -12.10 |
| Atomic LogP (AlogP) | -11.48 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 24 |
| Rotatable Bonds | 46 |
| RefChem:167932 |
| (2S)-N-((2S)-1-(((2S,5S)-6-amino-1-(((Z)-1-(((2S,5S)-6-amino-1-(4-aminobutylamino)-5-hydroxy-1-oxohexan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl)amino)-5-hydroxy-1-oxohexan-2-yl)amino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-1-((2R)-5-amino-2-((2-(((2S,3S)-4-amino-2-(((2S,3S)-4-amino-2-(((2S)-2,6-diaminohexanoyl)amino)-3-hydroxybutanoyl)amino)-3-hydroxybutanoyl)amino)acetyl)amino)pentanoyl)pyrrolidine-2-carboxamide |
| (2S)-N-[(2S)-1-[[(2S,5S)-6-amino-1-[[(Z)-1-[[(2S,5S)-6-amino-1-(4-aminobutylamino)-5-hydroxy-1-oxohexan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopent-2-en-2-yl]amino]-5-hydroxy-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-[(2R)-5-amino-2-[[2-[[(2S,3S)-4-amino-2-[[(2S,3S)-4-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]pentanoyl]pyrrolidine-2-carboxamide |
| (2S,5S)-6-Amino-N-((1Z)-1-(((1S,4S)-5-amino-1-((4-aminobutyl)-C-hydroxycarbonimidoyl)-4-hydroxypentyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobut-1-en-1-yl)-2-(((2S)-2-((((2S)-1-((2R)-5-amino-2-((2-(((2S,3S)-4-amino-2-(((2S,3S)-4-amino-2-(((2S)-2,6-diamino-1-hydroxyhexylidene)amino)-1,3-dihydroxybutylidene)amino)-1,3-dihydroxybutylidene)amino)-1-hydroxyethylidene)amino)pentanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino)-5-hydroxyhexanimidate |
| (2S,5S)-6-Amino-N-[(1Z)-1-{[(1S,4S)-5-amino-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-hydroxypentyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobut-1-en-1-yl]-2-{[(2S)-2-({[(2S)-1-[(2R)-5-amino-2-[(2-{[(2S,3S)-4-amino-2-{[(2S,3S)-4-amino-2-{[(2S)-2,6-diamino-1-hydroxyhexylidene]amino}-1,3-dihydroxybutylidene]amino}-1,3-dihydroxybutylidene]amino}-1-hydroxyethylidene)amino]pentanoyl]pyrrolidin-2-yl](hydroxy)methylidene}amino)-1-hydroxy-3-(1H-imidazol-5-yl)propylidene]amino}-5-hydroxyhexanimidate |
| CHEBI:218834 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7779 | 77.79% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7331 | 73.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8010 | 80.10% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8527 | 85.27% |
| CYP3A4 substrate | + | 0.7407 | 74.07% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8108 | 81.08% |
| CYP3A4 inhibition | - | 0.8305 | 83.05% |
| CYP2C9 inhibition | - | 0.8728 | 87.28% |
| CYP2C19 inhibition | - | 0.8123 | 81.23% |
| CYP2D6 inhibition | - | 0.8916 | 89.16% |
| CYP1A2 inhibition | - | 0.7875 | 78.75% |
| CYP2C8 inhibition | + | 0.8034 | 80.34% |
| CYP inhibitory promiscuity | - | 0.9774 | 97.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5411 | 54.11% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.8960 | 89.60% |
| Skin irritation | - | 0.7337 | 73.37% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.5554 | 55.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6732 | 67.32% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8375 | 83.75% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.9015 | 90.15% |
| Acute Oral Toxicity (c) | III | 0.6029 | 60.29% |
| Estrogen receptor binding | + | 0.6013 | 60.13% |
| Androgen receptor binding | + | 0.6939 | 69.39% |
| Thyroid receptor binding | + | 0.6331 | 63.31% |
| Glucocorticoid receptor binding | + | 0.6918 | 69.18% |
| Aromatase binding | + | 0.7458 | 74.58% |
| PPAR gamma | + | 0.6865 | 68.65% |
| Honey bee toxicity | - | 0.6939 | 69.39% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.7297 | 72.97% |
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 |
|---|---|---|---|---|
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.76% | 98.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.56% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.48% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.48% | 96.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 99.13% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.05% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.46% | 88.42% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.29% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.68% | 97.09% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.56% | 98.94% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 96.56% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.38% | 98.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 95.78% | 97.21% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.72% | 97.64% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.64% | 90.20% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.57% | 95.52% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.45% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.07% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 95.01% | 98.10% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 94.47% | 96.28% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 94.25% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 93.85% | 97.93% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 93.48% | 82.86% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.43% | 98.05% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.57% | 96.90% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.00% | 99.17% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.99% | 94.55% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.99% | 93.33% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 91.86% | 93.10% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.82% | 98.75% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 91.55% | 92.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.16% | 90.71% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 91.04% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.91% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.76% | 99.35% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.67% | 91.81% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.21% | 93.18% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 90.10% | 94.00% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 89.87% | 93.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 89.81% | 95.56% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 89.70% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.24% | 95.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.12% | 90.08% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 89.03% | 91.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.86% | 95.89% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 88.81% | 96.11% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.79% | 94.66% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.50% | 80.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.43% | 96.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.39% | 96.61% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.07% | 93.03% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.16% | 94.78% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.58% | 88.56% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.52% | 96.03% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.88% | 96.25% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 85.75% | 99.77% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.64% | 93.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 85.32% | 85.31% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.22% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.11% | 95.89% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 84.96% | 98.89% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.71% | 95.92% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.68% | 95.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.28% | 98.59% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.88% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.81% | 90.00% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 83.80% | 81.58% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.69% | 95.58% |
| CHEMBL204 | P00734 | Thrombin | 83.30% | 96.01% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 82.66% | 95.20% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.85% | 82.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.71% | 95.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.27% | 100.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.13% | 82.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.02% | 92.88% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.99% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.70% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.14% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 146684503 |
| LOTUS | LTS0063456 |
| wikiData | Q105372097 |