(7E,9R)-7-ethylidene-9-hydroxy-6,8,8a,9-tetrahydro-5aH-cyclopenta[f]indolizin-5-one
| Internal ID | e2dd4b09-2a91-46c3-9fb7-38c06bab7e72 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | (7E,9R)-7-ethylidene-9-hydroxy-6,8,8a,9-tetrahydro-5aH-cyclopenta[f]indolizin-5-one |
| SMILES (Canonical) | CC=C1CC2C(C1)C(=O)N3C=CC=C3C2O |
| SMILES (Isomeric) | C/C=C/1\CC2[C@H](C3=CC=CN3C(=O)C2C1)O |
| InChI | InChI=1S/C13H15NO2/c1-2-8-6-9-10(7-8)13(16)14-5-3-4-11(14)12(9)15/h2-5,9-10,12,15H,6-7H2,1H3/b8-2+/t9?,10?,12-/m1/s1 |
| InChI Key | HSOCGXNUHYEJGJ-LWDXLBHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H15NO2 |
| Molecular Weight | 217.26 g/mol |
| Exact Mass | 217.110278721 g/mol |
| Topological Polar Surface Area (TPSA) | 42.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (7E,9R)-7-ethylidene-9-hydroxy-6,8,8a,9-tetrahydro-5aH-cyclopenta[f]indolizin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/7e9r-7-ethylidene-9-hydroxy-688a9-tetrahydro-5ah-cyclopentafindolizin-5-one.jpg "2D Structure of (7E,9R)-7-ethylidene-9-hydroxy-6,8,8a,9-tetrahydro-5aH-cyclopenta[f]indolizin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.6069 | 60.69% |
| Blood Brain Barrier | + | 0.7796 | 77.96% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5682 | 56.82% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8905 | 89.05% |
| OATP1B3 inhibitior | + | 0.9510 | 95.10% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8317 | 83.17% |
| BSEP inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | - | 0.9739 | 97.39% |
| P-glycoprotein substrate | - | 0.9143 | 91.43% |
| CYP3A4 substrate | + | 0.5091 | 50.91% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.8896 | 88.96% |
| CYP2C9 inhibition | - | 0.6637 | 66.37% |
| CYP2C19 inhibition | - | 0.6621 | 66.21% |
| CYP2D6 inhibition | - | 0.8715 | 87.15% |
| CYP1A2 inhibition | + | 0.6335 | 63.35% |
| CYP2C8 inhibition | - | 0.9287 | 92.87% |
| CYP inhibitory promiscuity | + | 0.5374 | 53.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6059 | 60.59% |
| Eye corrosion | - | 0.9821 | 98.21% |
| Eye irritation | - | 0.9583 | 95.83% |
| Skin irritation | - | 0.7398 | 73.98% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6248 | 62.48% |
| Micronuclear | + | 0.6200 | 62.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8436 | 84.36% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7077 | 70.77% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5797 | 57.97% |
| Acute Oral Toxicity (c) | III | 0.4980 | 49.80% |
| Estrogen receptor binding | - | 0.6514 | 65.14% |
| Androgen receptor binding | + | 0.5256 | 52.56% |
| Thyroid receptor binding | - | 0.5297 | 52.97% |
| Glucocorticoid receptor binding | + | 0.6382 | 63.82% |
| Aromatase binding | - | 0.7756 | 77.56% |
| PPAR gamma | + | 0.5599 | 55.99% |
| Honey bee toxicity | - | 0.9125 | 91.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.3857 | 38.57% |
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 | 96.62% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.55% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.66% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146684975 |
| LOTUS | LTS0111916 |
| wikiData | Q105033162 |