Desferrioxamine Te2
| Internal ID | a21bbd44-cb45-4dfc-935f-17f4afa06e48 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 4,15,26-trihydroxy-1,12-dithia-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone |
| SMILES (Canonical) | C1CCNC(=O)CCC(=O)N(CCSCCNC(=O)CCC(=O)N(CCSCCNC(=O)CCC(=O)N(CC1)O)O)O |
| SMILES (Isomeric) | C1CCNC(=O)CCC(=O)N(CCSCCNC(=O)CCC(=O)N(CCSCCNC(=O)CCC(=O)N(CC1)O)O)O |
| InChI | InChI=1S/C25H44N6O9S2/c32-20-4-8-24(36)30(39)14-18-42-17-12-28-22(34)6-9-25(37)31(40)15-19-41-16-11-27-21(33)5-7-23(35)29(38)13-3-1-2-10-26-20/h38-40H,1-19H2,(H,26,32)(H,27,33)(H,28,34) |
| InChI Key | HIAORHNXKXXJHK-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H44N6O9S2 |
| Molecular Weight | 636.80 g/mol |
| Exact Mass | 636.26111935 g/mol |
| Topological Polar Surface Area (TPSA) | 260.00 Ų |
| XlogP | -3.10 |
| Atomic LogP (AlogP) | -0.02 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 0 |
| 4,15,26-trihydroxy-1,12-dithia-4,9,15,20,26,31-hexazacyclotritriacontane-5,8,16,19,27,30-hexone |
| RefChem:132183 |
| SCHEMBL32666022 |
| CHEBI:216896 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5103 | 51.03% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6930 | 69.30% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.9537 | 95.37% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6429 | 64.29% |
| P-glycoprotein inhibitior | + | 0.6337 | 63.37% |
| P-glycoprotein substrate | - | 0.8371 | 83.71% |
| CYP3A4 substrate | - | 0.5487 | 54.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8401 | 84.01% |
| CYP3A4 inhibition | - | 0.8372 | 83.72% |
| CYP2C9 inhibition | - | 0.8500 | 85.00% |
| CYP2C19 inhibition | - | 0.8436 | 84.36% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | - | 0.8507 | 85.07% |
| CYP2C8 inhibition | - | 0.9654 | 96.54% |
| CYP inhibitory promiscuity | - | 0.9909 | 99.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.4708 | 47.08% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.8316 | 83.16% |
| Skin irritation | - | 0.7386 | 73.86% |
| Skin corrosion | - | 0.9189 | 91.89% |
| Ames mutagenesis | - | 0.5478 | 54.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4493 | 44.93% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8611 | 86.11% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7230 | 72.30% |
| Acute Oral Toxicity (c) | III | 0.5637 | 56.37% |
| Estrogen receptor binding | + | 0.7079 | 70.79% |
| Androgen receptor binding | - | 0.5097 | 50.97% |
| Thyroid receptor binding | + | 0.5739 | 57.39% |
| Glucocorticoid receptor binding | + | 0.6294 | 62.94% |
| Aromatase binding | + | 0.6117 | 61.17% |
| PPAR gamma | + | 0.7045 | 70.45% |
| Honey bee toxicity | - | 0.9412 | 94.12% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.8664 | 86.64% |
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 | 91.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.35% | 85.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.80% | 93.10% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.42% | 90.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.71% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.90% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.88% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.01% | 80.71% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.03% | 99.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.54% | 93.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.26% | 94.78% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.24% | 93.03% |
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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| There are no matching plants. |
| PubChem | 14671627 |
| LOTUS | LTS0014518 |
| wikiData | Q77499946 |