3-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione
| Internal ID | 51c64282-0d39-4934-997d-c974018352cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | CC(=CCC1=C(C2=C(C=C1)NC(=C2C=C3C(=O)NC(=C)C(=O)N3)C(C)(C)C=C)CC=C(C)C)C |
| SMILES (Isomeric) | CC(=CCC1=C(C2=C(C=C1)NC(=C2C=C3C(=O)NC(=C)C(=O)N3)C(C)(C)C=C)CC=C(C)C)C |
| InChI | InChI=1S/C29H35N3O2/c1-9-29(7,8)26-22(16-24-28(34)30-19(6)27(33)32-24)25-21(14-11-18(4)5)20(12-10-17(2)3)13-15-23(25)31-26/h9-11,13,15-16,31H,1,6,12,14H2,2-5,7-8H3,(H,30,34)(H,32,33) |
| InChI Key | HPZFXKBNCMYWKJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H35N3O2 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.27292737 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 7.40 |
| Atomic LogP (AlogP) | 4.26 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8b8fbfe0-86c2-11ee-9336-cb4310046ff1.jpg "2D Structure of 3-[[2-(2-methylbut-3-en-2-yl)-4,5-bis(3-methylbut-2-enyl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | - | 0.7776 | 77.76% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7125 | 71.25% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.9366 | 93.66% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9559 | 95.59% |
| P-glycoprotein inhibitior | + | 0.7882 | 78.82% |
| P-glycoprotein substrate | - | 0.6373 | 63.73% |
| CYP3A4 substrate | + | 0.5653 | 56.53% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8614 | 86.14% |
| CYP3A4 inhibition | + | 0.6194 | 61.94% |
| CYP2C9 inhibition | + | 0.6077 | 60.77% |
| CYP2C19 inhibition | + | 0.5232 | 52.32% |
| CYP2D6 inhibition | - | 0.8161 | 81.61% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | - | 0.5676 | 56.76% |
| CYP inhibitory promiscuity | + | 0.8995 | 89.95% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6055 | 60.55% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | - | 0.7905 | 79.05% |
| Skin corrosion | - | 0.9248 | 92.48% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4123 | 41.23% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8164 | 81.64% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6019 | 60.19% |
| Acute Oral Toxicity (c) | III | 0.5313 | 53.13% |
| Estrogen receptor binding | + | 0.7738 | 77.38% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | + | 0.6914 | 69.14% |
| Glucocorticoid receptor binding | + | 0.6046 | 60.46% |
| Aromatase binding | + | 0.5585 | 55.85% |
| PPAR gamma | + | 0.7475 | 74.75% |
| Honey bee toxicity | - | 0.7313 | 73.13% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.14% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.46% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.17% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.05% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 90.88% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.70% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.95% | 91.49% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.64% | 92.88% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.68% | 97.25% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.65% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 71439864 |
| LOTUS | LTS0053550 |
| wikiData | Q105032079 |