12-demethyl-12-oxo-eurotechinulin B
| Internal ID | bc049ac9-4e5f-4cd7-a60e-3ce1ac6f9040 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | 5-hydroxy-6-[[2-(2-methylbut-3-en-2-yl)-5,7-bis(3-methylbut-2-enyl)indol-3-ylidene]methyl]-1,4-dihydropyrazine-2,3-dione |
| SMILES (Canonical) | CC(=CCC1=CC(=C2C(=C1)C(=CC3=C(NC(=O)C(=O)N3)O)C(=N2)C(C)(C)C=C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=CC(=C2C(=C1)C(=CC3=C(NC(=O)C(=O)N3)O)C(=N2)C(C)(C)C=C)CC=C(C)C)C |
| InChI | InChI=1S/C28H33N3O3/c1-8-28(6,7)24-21(15-22-25(32)31-27(34)26(33)29-22)20-14-18(11-9-16(2)3)13-19(23(20)30-24)12-10-17(4)5/h8-10,13-15H,1,11-12H2,2-7H3,(H,29,33)(H2,31,32,34) |
| InChI Key | QBHLUAIWFDJXQG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H33N3O3 |
| Molecular Weight | 459.60 g/mol |
| Exact Mass | 459.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 90.80 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.8399 | 83.99% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5986 | 59.86% |
| OATP2B1 inhibitior | - | 0.5745 | 57.45% |
| OATP1B1 inhibitior | + | 0.8696 | 86.96% |
| OATP1B3 inhibitior | + | 0.9330 | 93.30% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9178 | 91.78% |
| P-glycoprotein inhibitior | + | 0.6915 | 69.15% |
| P-glycoprotein substrate | - | 0.5616 | 56.16% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8717 | 87.17% |
| CYP3A4 inhibition | - | 0.7439 | 74.39% |
| CYP2C9 inhibition | - | 0.5344 | 53.44% |
| CYP2C19 inhibition | - | 0.6233 | 62.33% |
| CYP2D6 inhibition | - | 0.8239 | 82.39% |
| CYP1A2 inhibition | - | 0.5489 | 54.89% |
| CYP2C8 inhibition | + | 0.4455 | 44.55% |
| CYP inhibitory promiscuity | + | 0.5480 | 54.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6135 | 61.35% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8128 | 81.28% |
| Skin irritation | - | 0.7757 | 77.57% |
| Skin corrosion | - | 0.9278 | 92.78% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6795 | 67.95% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8190 | 81.90% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4947 | 49.47% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | + | 0.7109 | 71.09% |
| Androgen receptor binding | + | 0.6806 | 68.06% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.5746 | 57.46% |
| Aromatase binding | + | 0.6500 | 65.00% |
| PPAR gamma | + | 0.7173 | 71.73% |
| Honey bee toxicity | - | 0.7585 | 75.85% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 | 97.93% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.60% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.24% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.46% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.10% | 91.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.21% | 93.40% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.80% | 92.88% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.78% | 96.12% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.58% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.66% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.45% | 97.28% |
| CHEMBL2216739 | Q92523 | Carnitine O-palmitoyltransferase 1, muscle isoform | 82.18% | 88.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 82.12% | 83.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.27% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.08% | 97.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 136866274 |
| LOTUS | LTS0020742 |
| wikiData | Q77495841 |