(1S,3E,5S,9R,11E,13S,14S,16S,17R,18S)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,11-diene-2,20-dione
| Internal ID | d80484be-1da0-4258-b65b-36b6688f7a2c |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,3E,5S,9R,11E,13S,14S,16S,17R,18S)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,11-diene-2,20-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H37NO4/c1-18-9-7-13-22(31)15-16-25(32)29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22+,23-,24+,26+,27-,29+/m1/s1 |
| InChI Key | GPCJCBIEJCXNKC-BLDNRHMMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H37NO4 |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.27225866 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,3E,5S,9R,11E,13S,14S,16S,17R,18S)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,11-diene-2,20-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f99f65e0-8000-11ee-a708-3f44674b34f9.jpg "2D Structure of (1S,3E,5S,9R,11E,13S,14S,16S,17R,18S)-18-benzyl-5,14-dihydroxy-9,16-dimethyl-15-methylidene-19-azatricyclo[11.7.0.01,17]icosa-3,11-diene-2,20-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6035 | 60.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8253 | 82.53% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5630 | 56.30% |
| BSEP inhibitior | + | 0.8198 | 81.98% |
| P-glycoprotein inhibitior | - | 0.6985 | 69.85% |
| P-glycoprotein substrate | + | 0.5973 | 59.73% |
| CYP3A4 substrate | + | 0.6916 | 69.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8795 | 87.95% |
| CYP3A4 inhibition | - | 0.7410 | 74.10% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.7402 | 74.02% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.7738 | 77.38% |
| CYP2C8 inhibition | + | 0.6468 | 64.68% |
| CYP inhibitory promiscuity | - | 0.6244 | 62.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5002 | 50.02% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.7061 | 70.61% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6212 | 62.12% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5685 | 56.85% |
| skin sensitisation | - | 0.8585 | 85.85% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5828 | 58.28% |
| Acute Oral Toxicity (c) | III | 0.4297 | 42.97% |
| Estrogen receptor binding | + | 0.7463 | 74.63% |
| Androgen receptor binding | + | 0.6155 | 61.55% |
| Thyroid receptor binding | - | 0.4873 | 48.73% |
| Glucocorticoid receptor binding | + | 0.7751 | 77.51% |
| Aromatase binding | + | 0.6952 | 69.52% |
| PPAR gamma | + | 0.7315 | 73.15% |
| Honey bee toxicity | - | 0.7463 | 74.63% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 99.30% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.34% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.85% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.31% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.24% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.97% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.59% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.12% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.64% | 90.71% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 83.33% | 96.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.31% | 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 | 163076552 |
| LOTUS | LTS0105816 |
| wikiData | Q105014762 |