Asperorydine M
| Internal ID | f656358e-479b-4ac6-9fb0-99cd6b3c369c |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1R,2S,3S,9R)-5-ethanimidoyl-1,4-dihydroxy-8,8,16-trimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-4,11(18),12,14-tetraene-6,17-dione |
| SMILES (Canonical) | CC(=N)C1=C(C2C3C(CC4=C5C3(C(=O)N(C5=CC=C4)C)O)C(N2C1=O)(C)C)O |
| SMILES (Isomeric) | CC(=N)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5[C@]3(C(=O)N(C5=CC=C4)C)O)C(N2C1=O)(C)C)O |
| InChI | InChI=1S/C21H23N3O4/c1-9(22)13-17(25)16-15-11(20(2,3)24(16)18(13)26)8-10-6-5-7-12-14(10)21(15,28)19(27)23(12)4/h5-7,11,15-16,22,25,28H,8H2,1-4H3/t11-,15+,16+,21+/m1/s1 |
| InChI Key | JIFOMGQJIOWIGX-HFRPNRNYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H23N3O4 |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8762 | 87.62% |
| Caco-2 | + | 0.6043 | 60.43% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5162 | 51.62% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5624 | 56.24% |
| P-glycoprotein inhibitior | - | 0.6437 | 64.37% |
| P-glycoprotein substrate | + | 0.5176 | 51.76% |
| CYP3A4 substrate | + | 0.6622 | 66.22% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8852 | 88.52% |
| CYP3A4 inhibition | - | 0.8213 | 82.13% |
| CYP2C9 inhibition | - | 0.6453 | 64.53% |
| CYP2C19 inhibition | - | 0.7073 | 70.73% |
| CYP2D6 inhibition | - | 0.8563 | 85.63% |
| CYP1A2 inhibition | - | 0.6178 | 61.78% |
| CYP2C8 inhibition | - | 0.8111 | 81.11% |
| CYP inhibitory promiscuity | + | 0.5535 | 55.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5707 | 57.07% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9040 | 90.40% |
| Skin irritation | - | 0.7736 | 77.36% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7283 | 72.83% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4654 | 46.54% |
| Acute Oral Toxicity (c) | III | 0.5521 | 55.21% |
| Estrogen receptor binding | - | 0.5578 | 55.78% |
| Androgen receptor binding | + | 0.6463 | 64.63% |
| Thyroid receptor binding | + | 0.5696 | 56.96% |
| Glucocorticoid receptor binding | - | 0.5871 | 58.71% |
| Aromatase binding | + | 0.5212 | 52.12% |
| PPAR gamma | + | 0.5232 | 52.32% |
| Honey bee toxicity | - | 0.8060 | 80.60% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9574 | 95.74% |
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 | 97.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.46% | 98.95% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 96.19% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.19% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.64% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.39% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.90% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.85% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.80% | 100.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.39% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.08% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.69% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.23% | 97.09% |
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 | 139591425 |
| LOTUS | LTS0174599 |
| wikiData | Q105128995 |