Desferrioxamine X1
| Internal ID | a0517243-8840-48ee-bd3e-a6ed6727b2ac |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H44N6O9/c32-20-8-12-24(36)30(39)18-6-4-16-28-22(34)10-13-25(37)31(40)19-7-3-15-27-21(33)9-11-23(35)29(38)17-5-1-2-14-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34) |
| InChI Key | YEUGMACLLZSLDG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H44N6O9 |
| Molecular Weight | 572.70 g/mol |
| Exact Mass | 572.31697700 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| 1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone |
| RefChem:132185 |
| 126988-90-7 |
| orb1990788 |
| ACon1_001673 |
| CHEBI:182834 |
| AKOS040736065 |
| NCGC00180261-01 |
| NS00097210 |
| BRD-K82642944-001-01-2 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7099 | 70.99% |
| OATP2B1 inhibitior | - | 0.7179 | 71.79% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.6241 | 62.41% |
| P-glycoprotein inhibitior | + | 0.6276 | 62.76% |
| P-glycoprotein substrate | - | 0.9330 | 93.30% |
| CYP3A4 substrate | - | 0.6365 | 63.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8321 | 83.21% |
| CYP3A4 inhibition | - | 0.8674 | 86.74% |
| CYP2C9 inhibition | - | 0.8768 | 87.68% |
| CYP2C19 inhibition | - | 0.8802 | 88.02% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.9923 | 99.23% |
| CYP inhibitory promiscuity | - | 0.9947 | 99.47% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4593 | 45.93% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.7828 | 78.28% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9228 | 92.28% |
| Ames mutagenesis | - | 0.6878 | 68.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4438 | 44.38% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7066 | 70.66% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | + | 0.7365 | 73.65% |
| Androgen receptor binding | - | 0.5076 | 50.76% |
| Thyroid receptor binding | + | 0.5703 | 57.03% |
| Glucocorticoid receptor binding | - | 0.4686 | 46.86% |
| Aromatase binding | + | 0.5452 | 54.52% |
| PPAR gamma | + | 0.6691 | 66.91% |
| Honey bee toxicity | - | 0.9658 | 96.58% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8923 | 89.23% |
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 | 92.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.49% | 85.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.57% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.34% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.62% | 83.82% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.49% | 93.40% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.12% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.86% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 14671619 |
| LOTUS | LTS0151094 |
| wikiData | Q77515647 |