Rubrumline E
| Internal ID | 21bac338-47a0-46d8-9b67-c24636a4073a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z)-3-[[5-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | CC(C)(C=C)C1=C(C2=C(N1)C=CC(=C2)CC(C(C)(C)OC)O)C=C3C(=O)NC(=C)C(=O)N3 |
| SMILES (Isomeric) | CC(C)(C=C)C1=C(C2=C(N1)C=CC(=C2)C[C@@H](C(C)(C)OC)O)/C=C\3/C(=O)NC(=C)C(=O)N3 |
| InChI | InChI=1S/C25H31N3O4/c1-8-24(3,4)21-17(13-19-23(31)26-14(2)22(30)28-19)16-11-15(9-10-18(16)27-21)12-20(29)25(5,6)32-7/h8-11,13,20,27,29H,1-2,12H2,3-7H3,(H,26,31)(H,28,30)/b19-13-/t20-/m0/s1 |
| InChI Key | FVZOTPZNUUTBPN-DTBYZMGXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H31N3O4 |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.23145648 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 1.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| (3Z)-3-[[5-[(2S)-2-hydroxy-3-methoxy-3-methylbutyl]-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| (3Z)-3-((5-((2S)-2-hydroxy-3-methoxy-3-methylbutyl)-2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene)-6-methylidenepiperazine-2,5-dione |
| RefChem:180270 |
| CHEMBL3417725 |
| CHEBI:221231 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9592 | 95.92% |
| Caco-2 | - | 0.7627 | 76.27% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6291 | 62.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8360 | 83.60% |
| OATP1B3 inhibitior | + | 0.9297 | 92.97% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9361 | 93.61% |
| P-glycoprotein inhibitior | + | 0.5941 | 59.41% |
| P-glycoprotein substrate | - | 0.5566 | 55.66% |
| CYP3A4 substrate | + | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | + | 0.5566 | 55.66% |
| CYP2C9 inhibition | - | 0.6685 | 66.85% |
| CYP2C19 inhibition | - | 0.7190 | 71.90% |
| CYP2D6 inhibition | - | 0.8702 | 87.02% |
| CYP1A2 inhibition | + | 0.5149 | 51.49% |
| CYP2C8 inhibition | + | 0.5869 | 58.69% |
| CYP inhibitory promiscuity | - | 0.5460 | 54.60% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5768 | 57.68% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9101 | 91.01% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7273 | 72.73% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5298 | 52.98% |
| skin sensitisation | - | 0.8399 | 83.99% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8830 | 88.30% |
| Acute Oral Toxicity (c) | III | 0.5965 | 59.65% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.6274 | 62.74% |
| Thyroid receptor binding | + | 0.7660 | 76.60% |
| Glucocorticoid receptor binding | + | 0.6319 | 63.19% |
| Aromatase binding | + | 0.7166 | 71.66% |
| PPAR gamma | + | 0.7756 | 77.56% |
| Honey bee toxicity | - | 0.6707 | 67.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9136 | 91.36% |
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 | 98.54% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.44% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.78% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.95% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.01% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.33% | 92.88% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.04% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.73% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.61% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.76% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.39% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.86% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.72% | 94.00% |
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 | 118734969 |
| LOTUS | LTS0131493 |
| wikiData | Q77569970 |