Paenilamicin B1
| Internal ID | b6ac9683-f02e-44c6-929a-602195b44928 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2R,3S,5R)-9-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3-amino-1-[[(2S,3R,5S)-7-[[(2S)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxynonanamide |
| SMILES (Canonical) | CC(C(=O)NC(CNC)C(=O)NC(C(CCCN=C(N)N)N)C(=O)NC(CO)C(CC(CC(=O)NC(CNC)C(=O)NCC(=O)NCCCNCCCCN)O)O)NC(=O)C(C(CC(CCCCN)O)O)O |
| SMILES (Isomeric) | C[C@H](C(=O)N[C@@H](CNC)C(=O)N[C@H]([C@@H](CCCN=C(N)N)N)C(=O)N[C@@H](CO)[C@@H](C[C@@H](CC(=O)N[C@@H](CNC)C(=O)NCC(=O)NCCCNCCCCN)O)O)NC(=O)[C@@H]([C@H](C[C@@H](CCCCN)O)O)O |
| InChI | InChI=1S/C43H88N16O13/c1-25(55-42(72)37(67)33(64)18-26(61)10-4-5-12-44)38(68)57-30(22-50-3)40(70)59-36(28(46)11-8-16-53-43(47)48)41(71)58-31(24-60)32(63)19-27(62)20-34(65)56-29(21-49-2)39(69)54-23-35(66)52-17-9-15-51-14-7-6-13-45/h25-33,36-37,49-51,60-64,67H,4-24,44-46H2,1-3H3,(H,52,66)(H,54,69)(H,55,72)(H,56,65)(H,57,68)(H,58,71)(H,59,70)(H4,47,48,53)/t25-,26-,27+,28-,29+,30+,31+,32-,33+,36-,37-/m1/s1 |
| InChI Key | BQTCONVHRFKHOI-CDNLDTHVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H88N16O13 |
| Molecular Weight | 1037.30 g/mol |
| Exact Mass | 1036.67167693 g/mol |
| Topological Polar Surface Area (TPSA) | 504.00 Ų |
| XlogP | -9.70 |
| Atomic LogP (AlogP) | -9.70 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 21 |
| Rotatable Bonds | 42 |
| RefChem:169564 |
| (2R,3S,5R)-9-Amino-N-((1R)-1-(((1S)-1-(((1R,2R)-2-amino-1-(((2S,3R,5S)-6-(((1S)-1-((((3-((4-aminobutyl)amino)propyl)-C-hydroxycarbonimidoyl)methyl)-C-hydroxycarbonimidoyl)-2-(methylamino)ethyl)-C-hydroxycarbonimidoyl)-1,3,5-trihydroxyhexan-2-yl)-C-hydroxycarbonimidoyl)-5-carbamimidamidopentyl)-C-hydroxycarbonimidoyl)-2-(methylamino)ethyl)-C-hydroxycarbonimidoyl)ethyl)-2,3,5-trihydroxynonanimidate |
| (2R,3S,5R)-9-amino-N-((2R)-1-(((2S)-1-(((2R,3R)-3-amino-1-(((2S,3R,5S)-7-(((2S)-1-((2-(3-(4-aminobutylamino)propylamino)-2-oxoethyl)amino)-3-(methylamino)-1-oxopropan-2-yl)amino)-1,3,5-trihydroxy-7-oxoheptan-2-yl)amino)-6-(diaminomethylideneamino)-1-oxohexan-2-yl)amino)-3-(methylamino)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)-2,3,5-trihydroxynonanamide |
| (2R,3S,5R)-9-Amino-N-[(1R)-1-{[(1S)-1-{[(1R,2R)-2-amino-1-{[(2S,3R,5S)-6-{[(1S)-1-{[({3-[(4-aminobutyl)amino]propyl}-C-hydroxycarbonimidoyl)methyl]-C-hydroxycarbonimidoyl}-2-(methylamino)ethyl]-C-hydroxycarbonimidoyl}-1,3,5-trihydroxyhexan-2-yl]-C-hydroxycarbonimidoyl}-5-carbamimidamidopentyl]-C-hydroxycarbonimidoyl}-2-(methylamino)ethyl]-C-hydroxycarbonimidoyl}ethyl]-2,3,5-trihydroxynonanimidate |
| (2R,3S,5R)-9-amino-N-[(2R)-1-[[(2S)-1-[[(2R,3R)-3-amino-1-[[(2S,3R,5S)-7-[[(2S)-1-[[2-[3-(4-aminobutylamino)propylamino]-2-oxoethyl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1,3,5-trihydroxy-7-oxoheptan-2-yl]amino]-6-(diaminomethylideneamino)-1-oxohexan-2-yl]amino]-3-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2,3,5-trihydroxynonanamide |
| CHEBI:222140 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4613 | 46.13% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6869 | 68.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8449 | 84.49% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.8647 | 86.47% |
| P-glycoprotein inhibitior | + | 0.7398 | 73.98% |
| P-glycoprotein substrate | + | 0.8658 | 86.58% |
| CYP3A4 substrate | + | 0.7111 | 71.11% |
| CYP2C9 substrate | - | 0.8095 | 80.95% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.9131 | 91.31% |
| CYP2C9 inhibition | - | 0.8510 | 85.10% |
| CYP2C19 inhibition | - | 0.8273 | 82.73% |
| CYP2D6 inhibition | - | 0.8813 | 88.13% |
| CYP1A2 inhibition | - | 0.8398 | 83.98% |
| CYP2C8 inhibition | + | 0.6322 | 63.22% |
| CYP inhibitory promiscuity | - | 0.9938 | 99.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6425 | 64.25% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.8969 | 89.69% |
| Skin irritation | - | 0.7916 | 79.16% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8451 | 84.51% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5536 | 55.36% |
| Acute Oral Toxicity (c) | III | 0.6272 | 62.72% |
| Estrogen receptor binding | + | 0.7178 | 71.78% |
| Androgen receptor binding | + | 0.7095 | 70.95% |
| Thyroid receptor binding | + | 0.5452 | 54.52% |
| Glucocorticoid receptor binding | + | 0.6286 | 62.86% |
| Aromatase binding | + | 0.6972 | 69.72% |
| PPAR gamma | + | 0.7378 | 73.78% |
| Honey bee toxicity | - | 0.7500 | 75.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.9511 | 95.11% |
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 | 99.98% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 99.40% | 97.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.32% | 98.05% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 97.48% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.29% | 99.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 96.91% | 100.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.43% | 91.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 95.12% | 93.10% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.84% | 90.20% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 94.27% | 93.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 94.22% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.19% | 99.35% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 93.22% | 96.67% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.75% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.71% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.59% | 98.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.45% | 96.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 92.14% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.86% | 96.47% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 91.77% | 96.06% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.21% | 89.63% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 91.09% | 98.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.61% | 97.21% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.48% | 95.00% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 90.27% | 89.33% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 89.78% | 98.89% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 89.49% | 96.28% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.35% | 96.61% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.10% | 98.94% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 88.73% | 96.73% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.62% | 94.66% |
| CHEMBL3308 | P55212 | Caspase-6 | 87.92% | 97.56% |
| CHEMBL260 | Q16539 | MAP kinase p38 alpha | 87.88% | 97.78% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.24% | 92.86% |
| CHEMBL3776 | Q14790 | Caspase-8 | 86.55% | 97.06% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.40% | 95.71% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.87% | 89.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.11% | 86.67% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.97% | 96.37% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.59% | 91.19% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.41% | 96.25% |
| CHEMBL204 | P00734 | Thrombin | 84.27% | 96.01% |
| CHEMBL4822 | P56817 | Beta-secretase 1 | 83.76% | 97.35% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.83% | 92.29% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 82.17% | 87.16% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.44% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.35% | 98.75% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.03% | 96.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.93% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.81% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.29% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 145720660 |
| LOTUS | LTS0082203 |
| wikiData | Q104944556 |