20-Hydroxy-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12-hexaene
| Internal ID | 49b1ed59-5586-49ae-9a25-979639a0a88c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 20-hydroxy-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12-hexaene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H21N3O/c24-23-10-3-5-14-17-8-7-15(19(14)23)20-18-13(9-11-22(17)20)12-4-1-2-6-16(12)21-18/h1-2,4,6,9,11,14-15,17,19,24H,3,5,7-8,10H2 |
| InChI Key | WBWBMWXPLZBZRJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H21N3O |
| Molecular Weight | 319.40 g/mol |
| Exact Mass | 319.168462302 g/mol |
| Topological Polar Surface Area (TPSA) | 41.30 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 20-Hydroxy-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/20-hydroxy-41420-triazahexacyclo136202140311051001621tricosa-24681012-hexaene.jpg "2D Structure of 20-Hydroxy-4,14,20-triazahexacyclo[13.6.2.02,14.03,11.05,10.016,21]tricosa-2,4,6,8,10,12-hexaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5176 | 51.76% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6966 | 69.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8039 | 80.39% |
| P-glycoprotein inhibitior | - | 0.7716 | 77.16% |
| P-glycoprotein substrate | - | 0.5546 | 55.46% |
| CYP3A4 substrate | + | 0.5739 | 57.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7736 | 77.36% |
| CYP3A4 inhibition | - | 0.6993 | 69.93% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.7704 | 77.04% |
| CYP2D6 inhibition | - | 0.8149 | 81.49% |
| CYP1A2 inhibition | + | 0.5654 | 56.54% |
| CYP2C8 inhibition | + | 0.6650 | 66.50% |
| CYP inhibitory promiscuity | - | 0.6617 | 66.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6040 | 60.40% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.9983 | 99.83% |
| Skin irritation | - | 0.6982 | 69.82% |
| Skin corrosion | - | 0.8994 | 89.94% |
| Ames mutagenesis | + | 0.5646 | 56.46% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8075 | 80.75% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5341 | 53.41% |
| skin sensitisation | - | 0.8407 | 84.07% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7150 | 71.50% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | + | 0.7575 | 75.75% |
| Androgen receptor binding | + | 0.8249 | 82.49% |
| Thyroid receptor binding | + | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | + | 0.5547 | 55.47% |
| Aromatase binding | + | 0.6191 | 61.91% |
| PPAR gamma | + | 0.6597 | 65.97% |
| Honey bee toxicity | - | 0.9122 | 91.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7311 | 73.11% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.63% | 85.14% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 93.04% | 96.25% |
| CHEMBL240 | Q12809 | HERG | 91.77% | 89.76% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.95% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 89.94% | 98.46% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.47% | 91.11% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.24% | 95.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.65% | 96.09% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.87% | 96.67% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.53% | 95.83% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.31% | 95.56% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 83.20% | 90.65% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.65% | 83.82% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 82.47% | 91.43% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.15% | 89.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.09% | 97.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.82% | 83.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.62% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192345 |
| LOTUS | LTS0163048 |
| wikiData | Q104995403 |