9-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 05f6467e-3a6d-4e57-8af9-fc62e56f7f4e |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 9-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H30N6O4/c1-15-27(39)36-24(26(38)32-15)13-30(19-5-2-3-6-20(19)34-29(30)36)17-8-9-18-16(14-31-21(18)12-17)11-22-28(40)35-10-4-7-23(35)25(37)33-22/h2-3,5-6,8-9,12,14-15,22-24,29,31,34H,4,7,10-11,13H2,1H3,(H,32,38)(H,33,37) |
| InChI Key | HHZBEUGFDCLKRI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H30N6O4 |
| Molecular Weight | 538.60 g/mol |
| Exact Mass | 538.23285346 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/cb0232a0-817f-11ee-89bf-57cebdd088c9.jpg "2D Structure of 9-[3-[(1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl)methyl]-1H-indol-6-yl]-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.8197 | 81.97% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8589 | 85.89% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.7358 | 73.58% |
| BSEP inhibitior | + | 0.9482 | 94.82% |
| P-glycoprotein inhibitior | + | 0.8199 | 81.99% |
| P-glycoprotein substrate | + | 0.8088 | 80.88% |
| CYP3A4 substrate | + | 0.7042 | 70.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | + | 0.6514 | 65.14% |
| CYP2C9 inhibition | + | 0.6372 | 63.72% |
| CYP2C19 inhibition | - | 0.5459 | 54.59% |
| CYP2D6 inhibition | - | 0.7961 | 79.61% |
| CYP1A2 inhibition | - | 0.5974 | 59.74% |
| CYP2C8 inhibition | + | 0.5616 | 56.16% |
| CYP inhibitory promiscuity | + | 0.6803 | 68.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6663 | 66.63% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9619 | 96.19% |
| Skin irritation | - | 0.8006 | 80.06% |
| Skin corrosion | - | 0.9494 | 94.94% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7216 | 72.16% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6246 | 62.46% |
| Acute Oral Toxicity (c) | III | 0.5312 | 53.12% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.7082 | 70.82% |
| Thyroid receptor binding | + | 0.6075 | 60.75% |
| Glucocorticoid receptor binding | + | 0.6189 | 61.89% |
| Aromatase binding | + | 0.5190 | 51.90% |
| PPAR gamma | + | 0.7036 | 70.36% |
| Honey bee toxicity | - | 0.8087 | 80.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8213 | 82.13% |
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 | 99.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.13% | 98.95% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.85% | 95.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.61% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.38% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.77% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.52% | 94.75% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 96.12% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 95.26% | 97.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.79% | 95.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 94.36% | 95.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.94% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.93% | 96.39% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.50% | 97.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.12% | 91.49% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.98% | 95.51% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.17% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.76% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.15% | 82.38% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.50% | 93.04% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.40% | 88.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.49% | 82.69% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.27% | 89.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.66% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.94% | 86.33% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.11% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.39% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.38% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.36% | 99.18% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.30% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.30% | 100.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 82.22% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.91% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.26% | 96.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.18% | 98.59% |
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 | 74974624 |
| LOTUS | LTS0209086 |
| wikiData | Q104167884 |