30-oxo-28-N-methylikarugamycin
| Internal ID | aa81b722-bc12-459b-9ff2-d8bb0650eda3 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (5S,7R,8R,10R,11R,12R,15R,16S,18Z,25S)-11-acetyl-2-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione |
| SMILES (Canonical) | CC1CC2C3CC4C=CC(=C5C(=O)C(CCCNC(=O)C=CCC4C3C=CC2C1C(=O)C)N(C5=O)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@H]3C[C@H]4C=CC(=C5C(=O)[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@H]2[C@@H]1C(=O)C)N(C5=O)C)O |
| InChI | InChI=1S/C30H38N2O5/c1-16-14-22-21(27(16)17(2)33)11-10-20-19-6-4-8-26(35)31-13-5-7-24-29(36)28(30(37)32(24)3)25(34)12-9-18(19)15-23(20)22/h4,8-12,16,18-24,27,34H,5-7,13-15H2,1-3H3,(H,31,35)/b8-4-,12-9?,28-25?/t16-,18-,19+,20-,21-,22+,23+,24+,27+/m1/s1 |
| InChI Key | XRGRHICYOPBQHL-VHJCOEOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H38N2O5 |
| Molecular Weight | 506.60 g/mol |
| Exact Mass | 506.27807232 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.54 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (5S,7R,8R,10R,11R,12R,15R,16S,18Z,25S)-11-acetyl-2-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1,3,13,18-tetraene-20,27,28-trione |
| (5S,7R,8R,10R,11R,12R,15R,16S,18Z,25S)-11-acetyl-2-hydroxy-10,26-dimethyl-21,26-diazapentacyclo(23.2.1.05,16.07,15.08,12)octacosa-1,3,13,18-tetraene-20,27,28-trione |
| RefChem:95516 |
| CHEBI:204091 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9646 | 96.46% |
| Caco-2 | - | 0.7831 | 78.31% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7285 | 72.85% |
| OATP2B1 inhibitior | - | 0.8614 | 86.14% |
| OATP1B1 inhibitior | + | 0.8577 | 85.77% |
| OATP1B3 inhibitior | + | 0.9259 | 92.59% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | + | 0.9057 | 90.57% |
| P-glycoprotein inhibitior | + | 0.7865 | 78.65% |
| P-glycoprotein substrate | + | 0.6641 | 66.41% |
| CYP3A4 substrate | + | 0.6945 | 69.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8914 | 89.14% |
| CYP3A4 inhibition | - | 0.9291 | 92.91% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.8285 | 82.85% |
| CYP2C8 inhibition | + | 0.4476 | 44.76% |
| CYP inhibitory promiscuity | - | 0.9687 | 96.87% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5189 | 51.89% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.7554 | 75.54% |
| Skin corrosion | - | 0.9191 | 91.91% |
| Ames mutagenesis | - | 0.6637 | 66.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7574 | 75.74% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7429 | 74.29% |
| Acute Oral Toxicity (c) | III | 0.5922 | 59.22% |
| Estrogen receptor binding | + | 0.7720 | 77.20% |
| Androgen receptor binding | + | 0.7822 | 78.22% |
| Thyroid receptor binding | - | 0.5163 | 51.63% |
| Glucocorticoid receptor binding | + | 0.7617 | 76.17% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6207 | 62.07% |
| Honey bee toxicity | - | 0.8396 | 83.96% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8259 | 82.59% |
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 | 97.76% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.60% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.02% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.66% | 94.75% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.17% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.59% | 89.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.00% | 95.92% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.79% | 95.62% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.42% | 97.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.04% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.30% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.11% | 85.14% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.99% | 96.39% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.96% | 94.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139585104 |
| LOTUS | LTS0000590 |
| wikiData | Q77383678 |