NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-
| Internal ID | 991d2637-4328-4adb-b60f-99e247b2e648 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 16-acetyl-9-hydroxy-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)O)C(=O)N1 |
| SMILES (Isomeric) | CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)O)C(=O)N1 |
| InChI | InChI=1S/C19H23N3O4/c1-10(2)8-13-17(25)22-15(16(24)20-13)9-19(26)12-6-4-5-7-14(12)21(11(3)23)18(19)22/h4-7,10,13,15,18,26H,8-9H2,1-3H3,(H,20,24) |
| InChI Key | IQSAULADRNRYOT-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H23N3O4 |
| Molecular Weight | 357.40 g/mol |
| Exact Mass | 357.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 90.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.71 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| NCGC00380403-01 |
| NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)- |
![2D Structure of NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-](https://plantaedb.com/storage/docs/compounds/2023/11/23afa810-8304-11ee-b6ab-a78931bbbe1d.jpg "2D Structure of NCGC00380403-01_C19H23N3O4_2H-Pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-dione, 6-acetyl-6,10b,11,11a-tetrahydro-10b-hydroxy-3-(2-methylpropyl)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9797 | 97.97% |
| Caco-2 | + | 0.6870 | 68.70% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5519 | 55.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8920 | 89.20% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9214 | 92.14% |
| BSEP inhibitior | - | 0.5794 | 57.94% |
| P-glycoprotein inhibitior | - | 0.7391 | 73.91% |
| P-glycoprotein substrate | + | 0.7391 | 73.91% |
| CYP3A4 substrate | + | 0.6099 | 60.99% |
| CYP2C9 substrate | - | 0.5597 | 55.97% |
| CYP2D6 substrate | - | 0.8141 | 81.41% |
| CYP3A4 inhibition | - | 0.9230 | 92.30% |
| CYP2C9 inhibition | - | 0.6674 | 66.74% |
| CYP2C19 inhibition | - | 0.6556 | 65.56% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.8134 | 81.34% |
| CYP2C8 inhibition | - | 0.8514 | 85.14% |
| CYP inhibitory promiscuity | - | 0.7567 | 75.67% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5951 | 59.51% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9893 | 98.93% |
| Skin irritation | - | 0.8099 | 80.99% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6520 | 65.20% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6283 | 62.83% |
| skin sensitisation | - | 0.8612 | 86.12% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4777 | 47.77% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.5414 | 54.14% |
| Androgen receptor binding | + | 0.6397 | 63.97% |
| Thyroid receptor binding | - | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | - | 0.6003 | 60.03% |
| Aromatase binding | - | 0.6617 | 66.17% |
| PPAR gamma | + | 0.5853 | 58.53% |
| Honey bee toxicity | - | 0.9215 | 92.15% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.3929 | 39.29% |
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 | 98.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.50% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.79% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.65% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.38% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.60% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.18% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.51% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.33% | 94.75% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.26% | 85.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.47% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.54% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.29% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.18% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75368795 |
| LOTUS | LTS0036170 |
| wikiData | Q104169020 |