16-Keto aspergillimide
| Internal ID | 5e0ea72a-e8d4-42ef-b194-e3863f26a971 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | (1S,6S,7R,9S,11S)-1',6,10,10,13-pentamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',4,5',14-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H27N3O4/c1-11-6-13(24)23-10-19-9-18(8-14(25)21(4)15(18)26)17(2,3)12(19)7-20(11,23)16(27)22(19)5/h11-12H,6-10H2,1-5H3/t11-,12-,18-,19+,20+/m0/s1 |
| InChI Key | YAYKUKWEFJDSJG-CQTZQYROSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H27N3O4 |
| Molecular Weight | 373.40 g/mol |
| Exact Mass | 373.20015635 g/mol |
| Topological Polar Surface Area (TPSA) | 78.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 199784-50-4 |
| AKOS040756305 |
| (1S,6S,7R,9S,11S)-1',6,10,10,13-Pentamethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',4,5',14-tetrone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9370 | 93.70% |
| Caco-2 | + | 0.6775 | 67.75% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6035 | 60.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9032 | 90.32% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7064 | 70.64% |
| BSEP inhibitior | - | 0.7758 | 77.58% |
| P-glycoprotein inhibitior | - | 0.6047 | 60.47% |
| P-glycoprotein substrate | + | 0.5151 | 51.51% |
| CYP3A4 substrate | + | 0.6159 | 61.59% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.8273 | 82.73% |
| CYP3A4 inhibition | - | 0.9385 | 93.85% |
| CYP2C9 inhibition | - | 0.8288 | 82.88% |
| CYP2C19 inhibition | - | 0.8648 | 86.48% |
| CYP2D6 inhibition | - | 0.9503 | 95.03% |
| CYP1A2 inhibition | - | 0.9109 | 91.09% |
| CYP2C8 inhibition | - | 0.8400 | 84.00% |
| CYP inhibitory promiscuity | - | 0.9509 | 95.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6384 | 63.84% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9625 | 96.25% |
| Skin irritation | - | 0.7604 | 76.04% |
| Skin corrosion | - | 0.8538 | 85.38% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6609 | 66.09% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5455 | 54.55% |
| skin sensitisation | - | 0.8834 | 88.34% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6036 | 60.36% |
| Acute Oral Toxicity (c) | III | 0.6907 | 69.07% |
| Estrogen receptor binding | + | 0.5917 | 59.17% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | + | 0.6182 | 61.82% |
| Glucocorticoid receptor binding | - | 0.5165 | 51.65% |
| Aromatase binding | - | 0.4883 | 48.83% |
| PPAR gamma | - | 0.5669 | 56.69% |
| Honey bee toxicity | - | 0.7388 | 73.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7683 | 76.83% |
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 | 97.22% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.52% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.70% | 94.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.41% | 95.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.94% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.95% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.27% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.97% | 94.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.45% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.62% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.57% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10761891 |
| LOTUS | LTS0059618 |
| wikiData | Q105345694 |