15-Hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one
| Internal ID | 8ef8232d-5ddb-4d14-b53b-04e7ded25625 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | 15-hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one |
| SMILES (Canonical) | CC1(C(=O)C=CC2(C1(CCC3C2(C4=C(C3)C5=CC=CC=C5N4)C)O)C)C |
| SMILES (Isomeric) | CC1(C(=O)C=CC2(C1(CCC3C2(C4=C(C3)C5=CC=CC=C5N4)C)O)C)C |
| InChI | InChI=1S/C23H27NO2/c1-20(2)18(25)10-11-21(3)22(4)14(9-12-23(20,21)26)13-16-15-7-5-6-8-17(15)24-19(16)22/h5-8,10-11,14,24,26H,9,12-13H2,1-4H3 |
| InChI Key | WLBPCNCJVFINNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27NO2 |
| Molecular Weight | 349.50 g/mol |
| Exact Mass | 349.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 53.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 15-Hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one](https://plantaedb.com/storage/docs/compounds/2023/11/8519f0e0-8646-11ee-b0e3-3b73d9ca300f.jpg "2D Structure of 15-Hydroxy-1,16,16,20-tetramethyl-3-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-2(10),4,6,8,18-pentaen-17-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6445 | 64.45% |
| Blood Brain Barrier | + | 0.6879 | 68.79% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6273 | 62.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.6692 | 66.92% |
| P-glycoprotein substrate | + | 0.5722 | 57.22% |
| CYP3A4 substrate | + | 0.6961 | 69.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8541 | 85.41% |
| CYP3A4 inhibition | - | 0.5720 | 57.20% |
| CYP2C9 inhibition | - | 0.7718 | 77.18% |
| CYP2C19 inhibition | + | 0.5905 | 59.05% |
| CYP2D6 inhibition | - | 0.8557 | 85.57% |
| CYP1A2 inhibition | + | 0.8261 | 82.61% |
| CYP2C8 inhibition | - | 0.7068 | 70.68% |
| CYP inhibitory promiscuity | + | 0.5307 | 53.07% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4538 | 45.38% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.9445 | 94.45% |
| Skin irritation | - | 0.7518 | 75.18% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.5840 | 58.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7502 | 75.02% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6341 | 63.41% |
| skin sensitisation | - | 0.7892 | 78.92% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6620 | 66.20% |
| Acute Oral Toxicity (c) | III | 0.5854 | 58.54% |
| Estrogen receptor binding | + | 0.8235 | 82.35% |
| Androgen receptor binding | + | 0.6866 | 68.66% |
| Thyroid receptor binding | + | 0.7330 | 73.30% |
| Glucocorticoid receptor binding | + | 0.6388 | 63.88% |
| Aromatase binding | + | 0.7611 | 76.11% |
| PPAR gamma | + | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.9300 | 93.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9255 | 92.55% |
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 | 97.69% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.97% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.94% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.17% | 94.45% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.86% | 95.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.21% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.79% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.71% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.92% | 94.75% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.31% | 88.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 87.36% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.29% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.12% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.26% | 90.08% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.15% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.72% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.15% | 95.89% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.60% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.59% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.46% | 94.62% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 82.14% | 92.98% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 80.62% | 92.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25134437 |
| LOTUS | LTS0196221 |
| wikiData | Q104200326 |