9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone
| Internal ID | d3a49fe7-3d84-49f5-b7d2-417b62d54339 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 9-ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H31NO8/c1-5-17-7-9-20(30)16(4)37-28(36)14(2)6-11-23(33)29-19-13-22(32)24-18(27(19)35)12-15(3)26(34)25(24)21(31)10-8-17/h6-7,9,12-13,16-17,20,30,34H,5,8,10-11H2,1-4H3,(H,29,33) |
| InChI Key | ZLKHATAJGWAFJX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H31NO8 |
| Molecular Weight | 509.50 g/mol |
| Exact Mass | 509.20496695 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/a14a6460-7f33-11ee-a566-a92dfa64dfcd.jpg "2D Structure of 9-Ethyl-4,12-dihydroxy-3,13,16-trimethyl-14-oxa-20-azatricyclo[19.3.1.05,24]pentacosa-1(24),2,4,10,16,21-hexaene-6,15,19,23,25-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9629 | 96.29% |
| Caco-2 | - | 0.7915 | 79.15% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5585 | 55.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8291 | 82.91% |
| OATP1B3 inhibitior | + | 0.9179 | 91.79% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.8748 | 87.48% |
| P-glycoprotein inhibitior | + | 0.7817 | 78.17% |
| P-glycoprotein substrate | + | 0.5961 | 59.61% |
| CYP3A4 substrate | + | 0.6840 | 68.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | + | 0.5377 | 53.77% |
| CYP2C9 inhibition | - | 0.7414 | 74.14% |
| CYP2C19 inhibition | - | 0.6990 | 69.90% |
| CYP2D6 inhibition | - | 0.9003 | 90.03% |
| CYP1A2 inhibition | - | 0.7495 | 74.95% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6141 | 61.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.4418 | 44.18% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9577 | 95.77% |
| Skin irritation | - | 0.7547 | 75.47% |
| Skin corrosion | - | 0.9329 | 93.29% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3897 | 38.97% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8370 | 83.70% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7910 | 79.10% |
| Acute Oral Toxicity (c) | III | 0.6101 | 61.01% |
| Estrogen receptor binding | + | 0.7751 | 77.51% |
| Androgen receptor binding | + | 0.6578 | 65.78% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | + | 0.8278 | 82.78% |
| Aromatase binding | + | 0.5912 | 59.12% |
| PPAR gamma | + | 0.6271 | 62.71% |
| Honey bee toxicity | - | 0.8248 | 82.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9370 | 93.70% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.59% | 89.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.06% | 95.52% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.21% | 99.23% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 91.34% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.15% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.12% | 96.21% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.90% | 85.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.30% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.10% | 96.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.15% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.57% | 93.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.90% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.07% | 96.77% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.90% | 98.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.29% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73201033 |
| LOTUS | LTS0024686 |
| wikiData | Q104202515 |