Ferricrocin [M-H2+Fe]
| Internal ID | 17be6137-6a3f-41f4-9c6c-59e1626d52ea |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[3-[5,8-bis[3-[acetyl(hydroxy)amino]propyl]-14-(hydroxymethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide |
| SMILES (Canonical) | CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O |
| SMILES (Isomeric) | CC(=O)N(CCCC1C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)N1)CO)CCCN(C(=O)C)O)CCCN(C(=O)C)O)O |
| InChI | InChI=1S/C28H47N9O13/c1-16(39)35(48)10-4-7-19-25(44)29-14-24(43)32-22(15-38)26(45)30-13-23(42)31-20(8-5-11-36(49)17(2)40)27(46)34-21(28(47)33-19)9-6-12-37(50)18(3)41/h19-22,38,48-50H,4-15H2,1-3H3,(H,29,44)(H,30,45)(H,31,42)(H,32,43)(H,33,47)(H,34,46) |
| InChI Key | JXJRJDNSPWNZOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H47N9O13 |
| Molecular Weight | 717.70 g/mol |
| Exact Mass | 717.32933259 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | -4.80 |
| Atomic LogP (AlogP) | -4.78 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 13 |
| SCHEMBL20203778 |
![2D Structure of Ferricrocin [M-H2+Fe]](https://plantaedb.com/storage/docs/compounds/2023/11/ferricrocin-m-h2fe.jpg "2D Structure of Ferricrocin [M-H2+Fe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5947 | 59.47% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6593 | 65.93% |
| OATP2B1 inhibitior | - | 0.5726 | 57.26% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4860 | 48.60% |
| P-glycoprotein inhibitior | + | 0.7131 | 71.31% |
| P-glycoprotein substrate | + | 0.6459 | 64.59% |
| CYP3A4 substrate | + | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.7791 | 77.91% |
| CYP2C9 inhibition | - | 0.8710 | 87.10% |
| CYP2C19 inhibition | - | 0.8768 | 87.68% |
| CYP2D6 inhibition | - | 0.9036 | 90.36% |
| CYP1A2 inhibition | - | 0.9064 | 90.64% |
| CYP2C8 inhibition | - | 0.8948 | 89.48% |
| CYP inhibitory promiscuity | - | 0.9966 | 99.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7600 | 76.00% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4451 | 44.51% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5105 | 51.05% |
| skin sensitisation | - | 0.8500 | 85.00% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7134 | 71.34% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.7267 | 72.67% |
| Androgen receptor binding | + | 0.6831 | 68.31% |
| Thyroid receptor binding | + | 0.5289 | 52.89% |
| Glucocorticoid receptor binding | - | 0.4876 | 48.76% |
| Aromatase binding | + | 0.6040 | 60.40% |
| PPAR gamma | + | 0.6279 | 62.79% |
| Honey bee toxicity | - | 0.9231 | 92.31% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.8812 | 88.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.67% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.68% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.67% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.25% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.85% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.34% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.20% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.81% | 88.56% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 85.91% | 95.71% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.37% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.92% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.85% | 93.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.52% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.76% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.44% | 97.64% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 80.39% | 94.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.09% | 94.66% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6323311 |
| LOTUS | LTS0004614 |
| wikiData | Q105136603 |