N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
| Internal ID | a3945adb-7cfa-4db2-81d4-f49c5c8c8673 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48N6O7/c1-17(2)12-23(35-28(42)26(40)13-18-5-8-21(38)9-6-18)29(43)36-24-15-22(39)10-7-19(24)14-25(36)27(41)34-20(16-37)4-3-11-33-30(31)32/h5-6,8-9,17,19-20,22-26,37-40H,3-4,7,10-16H2,1-2H3,(H,34,41)(H,35,42)(H4,31,32,33)/t19?,20?,22?,23-,24?,25?,26?/m0/s1 |
| InChI Key | ZRJNSRDWYFDFAT-RKTRNHPESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48N6O7 |
| Molecular Weight | 604.70 g/mol |
| Exact Mass | 604.35844789 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 14 |
| N-[5-(Diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
![2D Structure of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/aeruginosin-298-a.jpg "2D Structure of N-[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-6-hydroxy-1-[(2S)-2-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5829 | 58.29% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.8675 | 86.75% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7311 | 73.11% |
| P-glycoprotein inhibitior | + | 0.6517 | 65.17% |
| P-glycoprotein substrate | + | 0.9046 | 90.46% |
| CYP3A4 substrate | + | 0.7357 | 73.57% |
| CYP2C9 substrate | - | 0.6150 | 61.50% |
| CYP2D6 substrate | - | 0.7649 | 76.49% |
| CYP3A4 inhibition | - | 0.7157 | 71.57% |
| CYP2C9 inhibition | - | 0.8530 | 85.30% |
| CYP2C19 inhibition | - | 0.7929 | 79.29% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.9021 | 90.21% |
| CYP2C8 inhibition | + | 0.5065 | 50.65% |
| CYP inhibitory promiscuity | - | 0.9508 | 95.08% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6180 | 61.80% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9383 | 93.83% |
| Skin irritation | - | 0.7660 | 76.60% |
| Skin corrosion | - | 0.9232 | 92.32% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4765 | 47.65% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6113 | 61.13% |
| skin sensitisation | - | 0.8579 | 85.79% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7662 | 76.62% |
| Acute Oral Toxicity (c) | III | 0.6274 | 62.74% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.6596 | 65.96% |
| Thyroid receptor binding | + | 0.5143 | 51.43% |
| Glucocorticoid receptor binding | + | 0.6400 | 64.00% |
| Aromatase binding | + | 0.6391 | 63.91% |
| PPAR gamma | + | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.7896 | 78.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7416 | 74.16% |
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 | 99.72% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.39% | 96.09% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.21% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.77% | 91.11% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 95.38% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.27% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.10% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.88% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.62% | 93.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.50% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.41% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 94.19% | 95.89% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.67% | 99.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.07% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.55% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.30% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.40% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.73% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.44% | 91.19% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.07% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 89.46% | 98.33% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 89.32% | 91.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.90% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.12% | 95.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.84% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.73% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 87.30% | 96.67% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.26% | 97.21% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.11% | 97.14% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.03% | 97.29% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.76% | 90.20% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.37% | 97.64% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.07% | 83.10% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.06% | 100.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.04% | 90.93% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 86.00% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.00% | 96.47% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.78% | 98.10% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 84.26% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.10% | 92.88% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.02% | 98.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.92% | 90.08% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.27% | 96.00% |
| CHEMBL204 | P00734 | Thrombin | 83.02% | 96.01% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.77% | 93.00% |
| CHEMBL268 | P43235 | Cathepsin K | 82.49% | 96.85% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.68% | 91.81% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.57% | 89.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.97% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.41% | 97.23% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10326310 |
| LOTUS | LTS0171850 |
| wikiData | Q77516614 |