Isovariecolorin I
| Internal ID | c4cb622b-e0cd-4489-a086-5a3cd507f944 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (6Z)-3-methoxy-3-methyl-6-[[2-(2-methylbut-3-en-2-yl)-6-(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]piperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)C=C3C(=O)NC(C(=O)N3)(C)OC)C |
| SMILES (Isomeric) | CC(=CCC1=CC2=C(C=C1)C(=C(N2)C(C)(C)C=C)/C=C\3/C(=O)NC(C(=O)N3)(C)OC)C |
| InChI | InChI=1S/C25H31N3O3/c1-8-24(4,5)21-18(14-20-22(29)28-25(6,31-7)23(30)27-20)17-12-11-16(10-9-15(2)3)13-19(17)26-21/h8-9,11-14,26H,1,10H2,2-7H3,(H,27,30)(H,28,29)/b20-14- |
| InChI Key | AVNKXDAAVWJWLH-ZHZULCJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31N3O3 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 83.20 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.09 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9696 | 96.96% |
| Caco-2 | - | 0.7599 | 75.99% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6209 | 62.09% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8703 | 87.03% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9154 | 91.54% |
| P-glycoprotein inhibitior | + | 0.7092 | 70.92% |
| P-glycoprotein substrate | + | 0.5344 | 53.44% |
| CYP3A4 substrate | + | 0.6389 | 63.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | + | 0.5927 | 59.27% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5911 | 59.11% |
| CYP2D6 inhibition | - | 0.8275 | 82.75% |
| CYP1A2 inhibition | + | 0.5764 | 57.64% |
| CYP2C8 inhibition | + | 0.6275 | 62.75% |
| CYP inhibitory promiscuity | + | 0.9143 | 91.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5794 | 57.94% |
| Eye corrosion | - | 0.9867 | 98.67% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.7903 | 79.03% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | + | 0.5322 | 53.22% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4741 | 47.41% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.8052 | 80.52% |
| Acute Oral Toxicity (c) | III | 0.5141 | 51.41% |
| Estrogen receptor binding | + | 0.8454 | 84.54% |
| Androgen receptor binding | + | 0.7773 | 77.73% |
| Thyroid receptor binding | + | 0.7537 | 75.37% |
| Glucocorticoid receptor binding | + | 0.6184 | 61.84% |
| Aromatase binding | + | 0.5690 | 56.90% |
| PPAR gamma | + | 0.8194 | 81.94% |
| Honey bee toxicity | - | 0.6186 | 61.86% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.56% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.39% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.37% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.32% | 95.56% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 94.32% | 97.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.61% | 94.73% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.49% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.03% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.95% | 96.90% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.32% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.76% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.58% | 98.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.18% | 83.57% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.74% | 90.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.59% | 86.92% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 84.52% | 95.52% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.49% | 91.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.31% | 93.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.03% | 92.68% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.70% | 97.28% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.60% | 83.82% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.83% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.79% | 93.03% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.74% | 89.34% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.29% | 85.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590420 |
| LOTUS | LTS0043754 |
| wikiData | Q104919657 |