(4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione
| Internal ID | ecfab97c-1b6b-49de-b70f-486ac979ab5d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1S,13S,14E)-14-(2-hydroxyethylidene)-16-methyl-8,16-diazapentacyclo[11.5.2.11,8.02,7.012,21]henicosa-2,4,6,10,12(21)-pentaene-9,19-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22N2O3/c1-23-10-9-22-17-4-2-3-5-18(17)24-20(27)7-6-15(21(22)24)16(12-19(22)26)14(13-23)8-11-25/h2-8,16,25H,9-13H2,1H3/b14-8-/t16-,22+/m0/s1 |
| InChI Key | RJMLTFLKJJQGIP-ALNHGJLXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22N2O3 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.16304257 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:132665 |
| (4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione |
![2D Structure of (4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione](https://plantaedb.com/storage/docs/compounds/2023/07/b8147d50-244c-11ee-99a5-4febcb648093.jpg "2D Structure of (4S,5E,9aS)-5-(2-hydroxyethylidene)-7-methyl-4,5,6,7,8,9-hexahydro-1H-4,9a-ethano-7,13b-diazacyclonona[1,2,3-jk]fluorene-1,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | + | 0.5831 | 58.31% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8151 | 81.51% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.8885 | 88.85% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.5620 | 56.20% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.6103 | 61.03% |
| P-glycoprotein inhibitior | - | 0.5553 | 55.53% |
| P-glycoprotein substrate | - | 0.5452 | 54.52% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7463 | 74.63% |
| CYP3A4 inhibition | - | 0.6264 | 62.64% |
| CYP2C9 inhibition | - | 0.8026 | 80.26% |
| CYP2C19 inhibition | - | 0.7693 | 76.93% |
| CYP2D6 inhibition | - | 0.8866 | 88.66% |
| CYP1A2 inhibition | - | 0.8006 | 80.06% |
| CYP2C8 inhibition | - | 0.7123 | 71.23% |
| CYP inhibitory promiscuity | - | 0.6833 | 68.33% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5859 | 58.59% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9923 | 99.23% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7068 | 70.68% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5280 | 52.80% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6190 | 61.90% |
| Acute Oral Toxicity (c) | III | 0.6550 | 65.50% |
| Estrogen receptor binding | - | 0.5081 | 50.81% |
| Androgen receptor binding | + | 0.6183 | 61.83% |
| Thyroid receptor binding | - | 0.5640 | 56.40% |
| Glucocorticoid receptor binding | + | 0.8567 | 85.67% |
| Aromatase binding | + | 0.5815 | 58.15% |
| PPAR gamma | + | 0.6614 | 66.14% |
| Honey bee toxicity | - | 0.9004 | 90.04% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8876 | 88.76% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.76% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.35% | 82.69% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 90.18% | 95.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 88.33% | 96.25% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.88% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.30% | 95.62% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.58% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.07% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.47% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.78% | 97.09% |
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