30-Hydroxyechinulin
| Internal ID | 381a373f-a18b-48e3-81ab-64fac9f64338 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (3S,6S)-3-[[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H39N3O3/c1-8-29(6,7)26-23(15-24-28(35)30-19(5)27(34)31-24)22-14-20(11-9-17(2)3)13-21(25(22)32-26)12-10-18(4)16-33/h8-10,13-14,19,24,32-33H,1,11-12,15-16H2,2-7H3,(H,30,35)(H,31,34)/b18-10-/t19-,24-/m0/s1 |
| InChI Key | MVKGYZYBPOAFAE-CAASMHESSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H39N3O3 |
| Molecular Weight | 477.60 g/mol |
| Exact Mass | 477.29914211 g/mol |
| Topological Polar Surface Area (TPSA) | 94.20 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| (3S,6S)-3-((7-((Z)-4-hydroxy-3-methylbut-2-enyl)-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl)methyl)-6-methylpiperazine-2,5-dione |
| (3S,6S)-3-[[7-[(Z)-4-hydroxy-3-methylbut-2-enyl]-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)-1H-indol-3-yl]methyl]-6-methylpiperazine-2,5-dione |
| RefChem:95510 |
| CHEBI:212291 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9900 | 99.00% |
| Caco-2 | - | 0.8264 | 82.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7017 | 70.17% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.8440 | 84.40% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9722 | 97.22% |
| P-glycoprotein inhibitior | + | 0.7769 | 77.69% |
| P-glycoprotein substrate | + | 0.6639 | 66.39% |
| CYP3A4 substrate | + | 0.6526 | 65.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.5489 | 54.89% |
| CYP2C9 inhibition | - | 0.6078 | 60.78% |
| CYP2C19 inhibition | - | 0.6289 | 62.89% |
| CYP2D6 inhibition | - | 0.8345 | 83.45% |
| CYP1A2 inhibition | - | 0.6709 | 67.09% |
| CYP2C8 inhibition | + | 0.4940 | 49.40% |
| CYP inhibitory promiscuity | - | 0.5758 | 57.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6413 | 64.13% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9686 | 96.86% |
| Skin irritation | - | 0.7623 | 76.23% |
| Skin corrosion | - | 0.9266 | 92.66% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5022 | 50.22% |
| skin sensitisation | - | 0.8349 | 83.49% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8294 | 82.94% |
| Acute Oral Toxicity (c) | III | 0.5528 | 55.28% |
| Estrogen receptor binding | + | 0.6702 | 67.02% |
| Androgen receptor binding | + | 0.6001 | 60.01% |
| Thyroid receptor binding | + | 0.6649 | 66.49% |
| Glucocorticoid receptor binding | + | 0.6577 | 65.77% |
| Aromatase binding | + | 0.6174 | 61.74% |
| PPAR gamma | + | 0.7727 | 77.27% |
| Honey bee toxicity | - | 0.8169 | 81.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 98.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.73% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.00% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.59% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.28% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.89% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.91% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.35% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.33% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.48% | 86.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.54% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.54% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.52% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.16% | 96.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.07% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.43% | 98.59% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.32% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.29% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.16% | 93.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.07% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.38% | 88.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.36% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139590421 |
| LOTUS | LTS0204698 |
| wikiData | Q105173099 |