(3S-(3alpha,5aalpha,10balpha,11abeta))-6-Acetyl-10b-(1,1-dimethyl-2-propenyl)-6,10b,11,11a-tetrahydro-3-(2-methylpropyl)-2H-pyrazino(1',2':1,5)pyrrolo(2,3-b)indole-1,4-(3H,5aH)-dione
| Internal ID | 01902aae-a6ae-4b2a-9574-ef53850cf14e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 16-acetyl-9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 |
| SMILES (Isomeric) | CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 |
| InChI | InChI=1S/C24H31N3O3/c1-7-23(5,6)24-13-19-20(29)25-17(12-14(2)3)21(30)27(19)22(24)26(15(4)28)18-11-9-8-10-16(18)24/h7-11,14,17,19,22H,1,12-13H2,2-6H3,(H,25,29) |
| InChI Key | BMRZKNPRSPWNNW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31N3O3 |
| Molecular Weight | 409.50 g/mol |
| Exact Mass | 409.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| NSC638032 |
| AKOS025294104 |
| BS-1586 |
| acetyl-(1,1-dimethylallyl)-isobutyl-[?]dione |
| J-003007 |
| 6-Acetyl-10b-(1,1-dimethyl-2-propenyl)-3-isobutyl-6,10b,11,11a-tetrahydro-2H-pyrazino[2',1':5,1]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5403 | 54.03% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.4623 | 46.23% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8715 | 87.15% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7714 | 77.14% |
| BSEP inhibitior | + | 0.6542 | 65.42% |
| P-glycoprotein inhibitior | - | 0.4882 | 48.82% |
| P-glycoprotein substrate | + | 0.6930 | 69.30% |
| CYP3A4 substrate | + | 0.6431 | 64.31% |
| CYP2C9 substrate | - | 0.7453 | 74.53% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | + | 0.6010 | 60.10% |
| CYP2C9 inhibition | + | 0.5086 | 50.86% |
| CYP2C19 inhibition | + | 0.5382 | 53.82% |
| CYP2D6 inhibition | - | 0.8306 | 83.06% |
| CYP1A2 inhibition | - | 0.5994 | 59.94% |
| CYP2C8 inhibition | - | 0.6767 | 67.67% |
| CYP inhibitory promiscuity | + | 0.6016 | 60.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5979 | 59.79% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9753 | 97.53% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9174 | 91.74% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5964 | 59.64% |
| skin sensitisation | - | 0.8435 | 84.35% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6090 | 60.90% |
| Acute Oral Toxicity (c) | III | 0.5360 | 53.60% |
| Estrogen receptor binding | + | 0.7107 | 71.07% |
| Androgen receptor binding | + | 0.6782 | 67.82% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.5787 | 57.87% |
| Aromatase binding | - | 0.4883 | 48.83% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.8173 | 81.73% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.10% | 94.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.26% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.94% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.40% | 92.97% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.12% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.29% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.89% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.95% | 97.50% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.70% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.49% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.41% | 82.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.25% | 90.08% |
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 | 494936 |
| LOTUS | LTS0258579 |
| wikiData | Q103816863 |