(11S,12R)-12-hydroxy-11-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
| Internal ID | 066a538c-7e54-4183-9b65-beb052b4418a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (11S,12R)-12-hydroxy-11-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H15N3O3/c1-25-16-14-10-6-2-4-8-12(10)20-15(14)17-21-13-9-5-3-7-11(13)18(23)22(17)19(16)24/h2-9,16,19-20,24H,1H3/t16-,19+/m0/s1 |
| InChI Key | LYVCPRREKKKKFR-QFBILLFUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H15N3O3 |
| Molecular Weight | 333.30 g/mol |
| Exact Mass | 333.11134135 g/mol |
| Topological Polar Surface Area (TPSA) | 77.90 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (11S,12R)-12-hydroxy-11-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/9da32050-81cc-11ee-996b-972e47fc7ccd.jpg "2D Structure of (11S,12R)-12-hydroxy-11-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9884 | 98.84% |
| Caco-2 | + | 0.7760 | 77.60% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7211 | 72.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9062 | 90.62% |
| OATP1B3 inhibitior | + | 0.9536 | 95.36% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7117 | 71.17% |
| P-glycoprotein inhibitior | + | 0.6064 | 60.64% |
| P-glycoprotein substrate | - | 0.8385 | 83.85% |
| CYP3A4 substrate | + | 0.6335 | 63.35% |
| CYP2C9 substrate | + | 0.5462 | 54.62% |
| CYP2D6 substrate | - | 0.8725 | 87.25% |
| CYP3A4 inhibition | - | 0.7775 | 77.75% |
| CYP2C9 inhibition | - | 0.8479 | 84.79% |
| CYP2C19 inhibition | - | 0.5851 | 58.51% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | + | 0.7666 | 76.66% |
| CYP2C8 inhibition | + | 0.5148 | 51.48% |
| CYP inhibitory promiscuity | - | 0.6040 | 60.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5748 | 57.48% |
| Eye corrosion | - | 0.9924 | 99.24% |
| Eye irritation | - | 0.8544 | 85.44% |
| Skin irritation | - | 0.8667 | 86.67% |
| Skin corrosion | - | 0.9658 | 96.58% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5878 | 58.78% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5624 | 56.24% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6229 | 62.29% |
| Acute Oral Toxicity (c) | III | 0.5014 | 50.14% |
| Estrogen receptor binding | + | 0.7152 | 71.52% |
| Androgen receptor binding | + | 0.6305 | 63.05% |
| Thyroid receptor binding | + | 0.6025 | 60.25% |
| Glucocorticoid receptor binding | + | 0.6200 | 62.00% |
| Aromatase binding | + | 0.6931 | 69.31% |
| PPAR gamma | + | 0.5601 | 56.01% |
| Honey bee toxicity | - | 0.8647 | 86.47% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.7841 | 78.41% |
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 | 98.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.57% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.66% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.99% | 94.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.81% | 94.00% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.47% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.61% | 94.75% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.15% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.00% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.01% | 91.49% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.42% | 98.59% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.17% | 96.39% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.96% | 97.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.71% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.57% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 80.04% | 96.67% |
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 | 56954824 |
| LOTUS | LTS0111671 |
| wikiData | Q105159612 |