Aburatubolactam A
| Internal ID | 1b0acba7-27aa-4710-8ae0-9feb526633cd |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (1E,3E,5E,8R,9S,10S,11R,13R,15S,16Z,18E,24S,25S)-11-ethyl-2,24-dihydroxy-10,26-dimethyl-21,26-diazatetracyclo[23.2.1.08,15.09,13]octacosa-1,3,5,16,18-pentaene-20,27,28-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H40N2O5/c1-4-19-16-21-17-20-10-8-9-13-25(35)31-15-14-24(34)28-29(36)27(30(37)32(28)3)23(33)12-7-5-6-11-22(20)26(21)18(19)2/h5-10,12-13,18-22,24,26,28,33-34H,4,11,14-17H2,1-3H3,(H,31,35)/b6-5+,10-8-,12-7+,13-9+,27-23+/t18-,19+,20+,21+,22+,24-,26+,28-/m0/s1 |
| InChI Key | RYVUSTXQTVYINS-CKZXNOOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H40N2O5 |
| Molecular Weight | 508.60 g/mol |
| Exact Mass | 508.29372238 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 170894-24-3 |
| FS-6656 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9577 | 95.77% |
| Caco-2 | - | 0.8231 | 82.31% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7284 | 72.84% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8319 | 83.19% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8567 | 85.67% |
| BSEP inhibitior | + | 0.6937 | 69.37% |
| P-glycoprotein inhibitior | + | 0.7057 | 70.57% |
| P-glycoprotein substrate | + | 0.7508 | 75.08% |
| CYP3A4 substrate | + | 0.6871 | 68.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8896 | 88.96% |
| CYP3A4 inhibition | - | 0.9229 | 92.29% |
| CYP2C9 inhibition | - | 0.9028 | 90.28% |
| CYP2C19 inhibition | - | 0.9115 | 91.15% |
| CYP2D6 inhibition | - | 0.9163 | 91.63% |
| CYP1A2 inhibition | - | 0.8406 | 84.06% |
| CYP2C8 inhibition | + | 0.5216 | 52.16% |
| CYP inhibitory promiscuity | - | 0.9699 | 96.99% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5074 | 50.74% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9751 | 97.51% |
| Skin irritation | - | 0.7717 | 77.17% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7599 | 75.99% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6334 | 63.34% |
| skin sensitisation | - | 0.8752 | 87.52% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8510 | 85.10% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.7031 | 70.31% |
| Androgen receptor binding | + | 0.7760 | 77.60% |
| Thyroid receptor binding | - | 0.5339 | 53.39% |
| Glucocorticoid receptor binding | + | 0.7137 | 71.37% |
| Aromatase binding | + | 0.5413 | 54.13% |
| PPAR gamma | + | 0.5374 | 53.74% |
| Honey bee toxicity | - | 0.7777 | 77.77% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.5649 | 56.49% |
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 | 98.84% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.09% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.96% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.20% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.89% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.80% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.86% | 90.08% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.60% | 95.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.60% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.73% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.25% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.29% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132350823 |
| LOTUS | LTS0253208 |
| wikiData | Q105248171 |