(2S,3R,4S,5S,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol
| Internal ID | 151fecab-e667-4982-a8ce-3b3e7891b02d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (2S,3R,4S,5S,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23ClN2O/c1-6-20(4)16(22)10-15-19(2,3)12-8-7-9-14-17(12)13(11-24-14)21(15,25)18(20)23-5/h6-9,11,15-16,18,24-25H,1,10H2,2-4H3/t15-,16-,18+,20+,21+/m0/s1 |
| InChI Key | CMGQSGIXZPECQF-UAOIFFKFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H23ClN2O |
| Molecular Weight | 354.90 g/mol |
| Exact Mass | 354.1498911 g/mol |
| Topological Polar Surface Area (TPSA) | 40.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/18cfd930-8452-11ee-a97b-9560118aa86b.jpg "2D Structure of (2S,3R,4S,5S,7S)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraen-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | - | 0.5672 | 56.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4332 | 43.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8789 | 87.89% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6512 | 65.12% |
| P-glycoprotein inhibitior | - | 0.7858 | 78.58% |
| P-glycoprotein substrate | - | 0.5453 | 54.53% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 0.5926 | 59.26% |
| CYP2D6 substrate | - | 0.8140 | 81.40% |
| CYP3A4 inhibition | + | 0.5831 | 58.31% |
| CYP2C9 inhibition | + | 0.5190 | 51.90% |
| CYP2C19 inhibition | + | 0.6819 | 68.19% |
| CYP2D6 inhibition | - | 0.7451 | 74.51% |
| CYP1A2 inhibition | - | 0.5397 | 53.97% |
| CYP2C8 inhibition | + | 0.5652 | 56.52% |
| CYP inhibitory promiscuity | + | 0.8914 | 89.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8038 | 80.38% |
| Carcinogenicity (trinary) | Non-required | 0.4638 | 46.38% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9254 | 92.54% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9130 | 91.30% |
| Ames mutagenesis | + | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7254 | 72.54% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5301 | 53.01% |
| skin sensitisation | - | 0.7913 | 79.13% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5910 | 59.10% |
| Acute Oral Toxicity (c) | III | 0.5126 | 51.26% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | + | 0.5984 | 59.84% |
| Thyroid receptor binding | + | 0.7797 | 77.97% |
| Glucocorticoid receptor binding | + | 0.6182 | 61.82% |
| Aromatase binding | + | 0.5957 | 59.57% |
| PPAR gamma | + | 0.6046 | 60.46% |
| Honey bee toxicity | - | 0.7243 | 72.43% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.90% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.59% | 94.45% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.33% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.66% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.71% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 85.91% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.28% | 88.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.03% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.81% | 95.89% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.60% | 96.06% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.36% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.99% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.70% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.40% | 97.50% |
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 | 101288436 |
| LOTUS | LTS0139057 |
| wikiData | Q104964478 |