Ferrichrome Iron-free
| Internal ID | 29bbfd7d-beb0-4338-9b28-a07ce640d860 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | N-[3-[(2S,5S,8R)-5,8-bis[3-[acetyl(hydroxy)amino]propyl]-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H45N9O12/c1-16(37)34(46)10-4-7-19-25(43)30-14-23(41)28-13-22(40)29-15-24(42)31-20(8-5-11-35(47)17(2)38)26(44)33-21(27(45)32-19)9-6-12-36(48)18(3)39/h19-21,46-48H,4-15H2,1-3H3,(H,28,41)(H,29,40)(H,30,43)(H,31,42)(H,32,45)(H,33,44)/t19-,20+,21+/m1/s1 |
| InChI Key | ZFDAUYPBCXMSBF-HKBOAZHASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H45N9O12 |
| Molecular Weight | 687.70 g/mol |
| Exact Mass | 687.31876790 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | -4.70 |
| Atomic LogP (AlogP) | -4.14 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| HY-P1997 |
| CS-0105730 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6340 | 63.40% |
| Caco-2 | - | 0.8671 | 86.71% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7136 | 71.36% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.9048 | 90.48% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4863 | 48.63% |
| P-glycoprotein inhibitior | + | 0.7072 | 70.72% |
| P-glycoprotein substrate | + | 0.6264 | 62.64% |
| CYP3A4 substrate | + | 0.5601 | 56.01% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.7580 | 75.80% |
| CYP2C9 inhibition | - | 0.8631 | 86.31% |
| CYP2C19 inhibition | - | 0.8453 | 84.53% |
| CYP2D6 inhibition | - | 0.9002 | 90.02% |
| CYP1A2 inhibition | - | 0.9197 | 91.97% |
| CYP2C8 inhibition | - | 0.8925 | 89.25% |
| CYP inhibitory promiscuity | - | 0.9962 | 99.62% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.4671 | 46.71% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8948 | 89.48% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9207 | 92.07% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4392 | 43.92% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.8619 | 86.19% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6299 | 62.99% |
| Acute Oral Toxicity (c) | III | 0.6149 | 61.49% |
| Estrogen receptor binding | + | 0.7147 | 71.47% |
| Androgen receptor binding | + | 0.6561 | 65.61% |
| Thyroid receptor binding | + | 0.5398 | 53.98% |
| Glucocorticoid receptor binding | - | 0.4937 | 49.37% |
| Aromatase binding | + | 0.6114 | 61.14% |
| PPAR gamma | + | 0.6232 | 62.32% |
| Honey bee toxicity | - | 0.9252 | 92.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7639 | 76.39% |
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 | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.52% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.40% | 98.59% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.91% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 89.02% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.96% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.07% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.95% | 88.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.98% | 95.93% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.44% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.17% | 93.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.06% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23451539 |
| LOTUS | LTS0273574 |
| wikiData | Q105374030 |