(1S,19E,20S)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one
| Internal ID | 57534789-56a0-4db7-b38c-20cbeb5632fa |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | (1S,19E,20S)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one |
| SMILES (Canonical) | CC=C1COC(=C2C1CC3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O |
| SMILES (Isomeric) | C/C=C\1/COC(=C2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O |
| InChI | InChI=1S/C20H20N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,14,16,21,24H,7-10H2,1H3/b11-2-/t14-,16-/m0/s1 |
| InChI Key | OLFCHDJEYWIHFJ-XSXZJNFHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N2O3 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 65.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,19E,20S)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/d8fad340-8644-11ee-bfc3-8bd969707620.jpg "2D Structure of (1S,19E,20S)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8,15-pentaen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.7798 | 77.98% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7160 | 71.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8545 | 85.45% |
| OATP1B3 inhibitior | + | 0.9373 | 93.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6729 | 67.29% |
| P-glycoprotein inhibitior | - | 0.6367 | 63.67% |
| P-glycoprotein substrate | - | 0.5547 | 55.47% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 0.7984 | 79.84% |
| CYP2D6 substrate | - | 0.8738 | 87.38% |
| CYP3A4 inhibition | - | 0.5510 | 55.10% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.7525 | 75.25% |
| CYP1A2 inhibition | + | 0.5118 | 51.18% |
| CYP2C8 inhibition | + | 0.4898 | 48.98% |
| CYP inhibitory promiscuity | - | 0.7425 | 74.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6159 | 61.59% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9701 | 97.01% |
| Skin irritation | - | 0.7749 | 77.49% |
| Skin corrosion | - | 0.9356 | 93.56% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4944 | 49.44% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5148 | 51.48% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5882 | 58.82% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.8613 | 86.13% |
| Androgen receptor binding | + | 0.7094 | 70.94% |
| Thyroid receptor binding | - | 0.4873 | 48.73% |
| Glucocorticoid receptor binding | + | 0.7545 | 75.45% |
| Aromatase binding | - | 0.6496 | 64.96% |
| PPAR gamma | + | 0.6086 | 60.86% |
| Honey bee toxicity | - | 0.8665 | 86.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9720 | 97.20% |
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 | 98.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.69% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 97.45% | 91.49% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.98% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.54% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.64% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.43% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.37% | 93.99% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.86% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.27% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.98% | 85.14% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.71% | 85.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.56% | 83.82% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.27% | 98.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.96% | 100.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 83.77% | 95.48% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.06% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.61% | 98.59% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.99% | 91.71% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.04% | 96.39% |
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 | 11727429 |
| LOTUS | LTS0102317 |
| wikiData | Q105193942 |