Desferritriacetylfusigen-like antibiotic
| Internal ID | 5ce33bf0-98cb-4e0c-8ee7-cb0c49d67ca1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | N-(3,27-diacetamido-7,31-dihydroxy-10,19,22,34-tetramethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacycloheptatriaconta-9,21,33-trien-15-yl)acetamide |
| SMILES (Canonical) | CC1=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCCC1)NC(=O)C)O)C)NC(=O)C)C)C)NC(=O)C)O |
| SMILES (Isomeric) | CC1=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCCC(=CC(=O)N(CCCC(C(=O)OCCC1)NC(=O)C)O)C)NC(=O)C)C)C)NC(=O)C)O |
| InChI | InChI=1S/C41H64N6O14/c1-27-12-11-21-59-39(54)34(43-31(5)49)14-9-20-47(58)38(53)26-29(3)17-23-61-40(55)33(42-30(4)48)13-8-18-45(7)36(51)24-28(2)16-22-60-41(56)35(44-32(6)50)15-10-19-46(57)37(52)25-27/h24-26,33-35,57-58H,8-23H2,1-7H3,(H,42,48)(H,43,49)(H,44,50) |
| InChI Key | QTOVLTRNLJCOCT-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H64N6O14 |
| Molecular Weight | 865.00 g/mol |
| Exact Mass | 864.44805074 g/mol |
| Topological Polar Surface Area (TPSA) | 268.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.78 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5159 | 51.59% |
| Caco-2 | - | 0.8473 | 84.73% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4370 | 43.70% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.8735 | 87.35% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9054 | 90.54% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8239 | 82.39% |
| P-glycoprotein inhibitior | + | 0.7665 | 76.65% |
| P-glycoprotein substrate | + | 0.5738 | 57.38% |
| CYP3A4 substrate | + | 0.6304 | 63.04% |
| CYP2C9 substrate | - | 0.6173 | 61.73% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.8956 | 89.56% |
| CYP2C9 inhibition | - | 0.7925 | 79.25% |
| CYP2C19 inhibition | - | 0.8120 | 81.20% |
| CYP2D6 inhibition | - | 0.8928 | 89.28% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | - | 0.8502 | 85.02% |
| CYP inhibitory promiscuity | - | 0.9970 | 99.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4279 | 42.79% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9047 | 90.47% |
| Skin irritation | - | 0.7542 | 75.42% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.6282 | 62.82% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5616 | 56.16% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6619 | 66.19% |
| skin sensitisation | - | 0.8327 | 83.27% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5641 | 56.41% |
| Acute Oral Toxicity (c) | III | 0.5873 | 58.73% |
| Estrogen receptor binding | + | 0.8318 | 83.18% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | + | 0.5420 | 54.20% |
| Glucocorticoid receptor binding | + | 0.6390 | 63.90% |
| Aromatase binding | + | 0.6551 | 65.51% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.8809 | 88.09% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6439 | 64.39% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.29% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.69% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.50% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.63% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.85% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.40% | 97.47% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.30% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.25% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.88% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.59% | 94.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.15% | 90.93% |
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 | 139585926 |
| LOTUS | LTS0169816 |
| wikiData | Q77494971 |