4-Chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione
| Internal ID | 69625356-d183-4891-9dfb-6dcef9dd7038 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 4-chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione |
| SMILES (Canonical) | CC1(C2C=C(C(C(C2=O)(C3=C4C1(C(=O)N(C4=CC=C3)C)O)[N+]#[C-])(C)C=C)Cl)C |
| SMILES (Isomeric) | CC1(C2C=C(C(C(C2=O)(C3=C4C1(C(=O)N(C4=CC=C3)C)O)[N+]#[C-])(C)C=C)Cl)C |
| InChI | InChI=1S/C22H21ClN2O3/c1-7-20(4)15(23)11-13-17(26)21(20,24-5)12-9-8-10-14-16(12)22(28,19(13,2)3)18(27)25(14)6/h7-11,13,28H,1H2,2-4,6H3 |
| InChI Key | GFNPBZSGZFQTJA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H21ClN2O3 |
| Molecular Weight | 396.90 g/mol |
| Exact Mass | 396.1240702 g/mol |
| Topological Polar Surface Area (TPSA) | 62.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-Chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/428f1de0-8099-11ee-8bba-9164b6587eed.jpg "2D Structure of 4-Chloro-3-ethenyl-8-hydroxy-2-isocyano-3,7,7,10-tetramethyl-10-azatetracyclo[6.6.1.12,6.011,15]hexadeca-1(15),4,11,13-tetraene-9,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8848 | 88.48% |
| Caco-2 | + | 0.5410 | 54.10% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6967 | 69.67% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | + | 0.9339 | 93.39% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7037 | 70.37% |
| P-glycoprotein inhibitior | - | 0.7042 | 70.42% |
| P-glycoprotein substrate | - | 0.6046 | 60.46% |
| CYP3A4 substrate | + | 0.6771 | 67.71% |
| CYP2C9 substrate | - | 0.8040 | 80.40% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.5086 | 50.86% |
| CYP2C9 inhibition | - | 0.5479 | 54.79% |
| CYP2C19 inhibition | + | 0.5063 | 50.63% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | - | 0.6103 | 61.03% |
| CYP2C8 inhibition | - | 0.5757 | 57.57% |
| CYP inhibitory promiscuity | + | 0.5421 | 54.21% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6438 | 64.38% |
| Carcinogenicity (trinary) | Non-required | 0.4346 | 43.46% |
| Eye corrosion | - | 0.9809 | 98.09% |
| Eye irritation | - | 0.9437 | 94.37% |
| Skin irritation | - | 0.7805 | 78.05% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6199 | 61.99% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8509 | 85.09% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.6304 | 63.04% |
| Acute Oral Toxicity (c) | III | 0.6023 | 60.23% |
| Estrogen receptor binding | + | 0.6166 | 61.66% |
| Androgen receptor binding | + | 0.6698 | 66.98% |
| Thyroid receptor binding | + | 0.6886 | 68.86% |
| Glucocorticoid receptor binding | + | 0.7115 | 71.15% |
| Aromatase binding | + | 0.6226 | 62.26% |
| PPAR gamma | + | 0.7255 | 72.55% |
| Honey bee toxicity | - | 0.8554 | 85.54% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9880 | 98.80% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.92% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.21% | 86.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.17% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.95% | 94.45% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.10% | 85.94% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.20% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.53% | 82.69% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.36% | 94.73% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.93% | 93.40% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.38% | 90.24% |
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 | 73804795 |
| LOTUS | LTS0102277 |
| wikiData | Q105159212 |