9-(3,6-Dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl)-4-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 6025291b-af21-47b5-a7ff-dd2303b0842c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 9-(3,6-dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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/C30H32N6O4/c1-14(2)22-26(40)36-21(24(38)34-22)13-30(17-9-5-7-11-19(17)33-28(30)36)29-12-20-23(37)31-15(3)25(39)35(20)27(29)32-18-10-6-4-8-16(18)29/h4-11,14-15,20-22,27-28,32-33H,12-13H2,1-3H3,(H,31,37)(H,34,38) |
| InChI Key | MDAJURROFWVFFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32N6O4 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.24850352 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.24 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-(3,6-Dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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/2023/11/91103710-85ab-11ee-9b2f-55ce33336bad.jpg "2D Structure of 9-(3,6-Dioxo-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-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 | + | 0.9735 | 97.35% |
| Caco-2 | - | 0.7379 | 73.79% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.9031 | 90.31% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8316 | 83.16% |
| BSEP inhibitior | + | 0.9469 | 94.69% |
| P-glycoprotein inhibitior | + | 0.7358 | 73.58% |
| P-glycoprotein substrate | + | 0.6046 | 60.46% |
| CYP3A4 substrate | + | 0.5829 | 58.29% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8271 | 82.71% |
| CYP3A4 inhibition | - | 0.7663 | 76.63% |
| CYP2C9 inhibition | - | 0.6635 | 66.35% |
| CYP2C19 inhibition | - | 0.6309 | 63.09% |
| CYP2D6 inhibition | - | 0.8753 | 87.53% |
| CYP1A2 inhibition | - | 0.6589 | 65.89% |
| CYP2C8 inhibition | - | 0.8720 | 87.20% |
| CYP inhibitory promiscuity | - | 0.6826 | 68.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6018 | 60.18% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9508 | 95.08% |
| Skin irritation | - | 0.8149 | 81.49% |
| Skin corrosion | - | 0.9428 | 94.28% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7176 | 71.76% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8916 | 89.16% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7569 | 75.69% |
| Acute Oral Toxicity (c) | III | 0.5581 | 55.81% |
| Estrogen receptor binding | + | 0.7093 | 70.93% |
| Androgen receptor binding | + | 0.7573 | 75.73% |
| Thyroid receptor binding | + | 0.5931 | 59.31% |
| Glucocorticoid receptor binding | + | 0.6285 | 62.85% |
| Aromatase binding | - | 0.5217 | 52.17% |
| PPAR gamma | + | 0.6987 | 69.87% |
| Honey bee toxicity | - | 0.8716 | 87.16% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9422 | 94.22% |
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 | 97.47% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.72% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.94% | 85.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.82% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.96% | 93.40% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.00% | 88.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.44% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.11% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.84% | 90.08% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.40% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.76% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.55% | 98.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.37% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.80% | 99.23% |
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 | 163031752 |
| LOTUS | LTS0170140 |
| wikiData | Q104171572 |