4,5,16,18,20-Pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione
| Internal ID | 828386e8-7977-4949-85e9-95be0dba4eac |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives |
| IUPAC Name | 4,5,16,18,20-pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione |
| SMILES (Canonical) | CC1CC(C2C=CC3C(C2(C1)C)C4C=C(C(C5C4(C3=O)C(=O)NC5C(C)C)C)C)C |
| SMILES (Isomeric) | CC1CC(C2C=CC3C(C2(C1)C)C4C=C(C(C5C4(C3=O)C(=O)NC5C(C)C)C)C)C |
| InChI | InChI=1S/C27H39NO2/c1-13(2)23-21-17(6)15(4)11-20-22-18(24(29)27(20,21)25(30)28-23)8-9-19-16(5)10-14(3)12-26(19,22)7/h8-9,11,13-14,16-23H,10,12H2,1-7H3,(H,28,30) |
| InChI Key | MYAIFNPIHQINJU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H39NO2 |
| Molecular Weight | 409.60 g/mol |
| Exact Mass | 409.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4,5,16,18,20-Pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/07ea1c00-8602-11ee-9b3a-05a25d6ae15c.jpg "2D Structure of 4,5,16,18,20-Pentamethyl-7-propan-2-yl-8-azapentacyclo[10.8.0.02,10.06,10.015,20]icosa-3,13-diene-9,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5588 | 55.88% |
| Blood Brain Barrier | + | 0.8629 | 86.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5026 | 50.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6440 | 64.40% |
| P-glycoprotein inhibitior | - | 0.5305 | 53.05% |
| P-glycoprotein substrate | + | 0.6012 | 60.12% |
| CYP3A4 substrate | + | 0.6463 | 64.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8470 | 84.70% |
| CYP3A4 inhibition | - | 0.9180 | 91.80% |
| CYP2C9 inhibition | + | 0.5887 | 58.87% |
| CYP2C19 inhibition | + | 0.5558 | 55.58% |
| CYP2D6 inhibition | - | 0.8417 | 84.17% |
| CYP1A2 inhibition | - | 0.5591 | 55.91% |
| CYP2C8 inhibition | - | 0.7783 | 77.83% |
| CYP inhibitory promiscuity | + | 0.7214 | 72.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Non-required | 0.3814 | 38.14% |
| Eye corrosion | - | 0.9766 | 97.66% |
| Eye irritation | - | 0.9748 | 97.48% |
| Skin irritation | - | 0.7874 | 78.74% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5530 | 55.30% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.7730 | 77.30% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7791 | 77.91% |
| Acute Oral Toxicity (c) | III | 0.5246 | 52.46% |
| Estrogen receptor binding | + | 0.7541 | 75.41% |
| Androgen receptor binding | + | 0.6453 | 64.53% |
| Thyroid receptor binding | + | 0.6003 | 60.03% |
| Glucocorticoid receptor binding | + | 0.6257 | 62.57% |
| Aromatase binding | + | 0.6587 | 65.87% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.7119 | 71.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.63% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.06% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.83% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.61% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.31% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.91% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.72% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.25% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.85% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.26% | 97.79% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.50% | 90.08% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.96% | 86.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.70% | 99.23% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.50% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.54% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.53% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.34% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.18% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.29% | 95.89% |
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 | 85141212 |
| LOTUS | LTS0017539 |
| wikiData | Q104172163 |