(1S,4Z,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 9928f5b6-5ea5-4b66-9a72-777a342ed1b3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | (1S,4Z,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-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/C27H31N5O2/c1-7-25(3,4)21-18(28-15-29-21)13-19-23(34)32-20(22(33)30-19)14-27(26(5,6)8-2)16-11-9-10-12-17(16)31-24(27)32/h7-13,15,20,24,31H,1-2,14H2,3-6H3,(H,28,29)(H,30,33)/b19-13-/t20-,24-,27+/m0/s1 |
| InChI Key | YOEIOWQHMDDCDD-BDOWUDLBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31N5O2 |
| Molecular Weight | 457.60 g/mol |
| Exact Mass | 457.24777525 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,4Z,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-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/c5c94950-858c-11ee-87db-b788b376d320.jpg "2D Structure of (1S,4Z,7S,9R)-9-(2-methylbut-3-en-2-yl)-4-[[5-(2-methylbut-3-en-2-yl)-1H-imidazol-4-yl]methylidene]-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 | + | 0.9921 | 99.21% |
| Caco-2 | - | 0.7648 | 76.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6135 | 61.35% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.8940 | 89.40% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7214 | 72.14% |
| BSEP inhibitior | + | 0.9833 | 98.33% |
| P-glycoprotein inhibitior | + | 0.7231 | 72.31% |
| P-glycoprotein substrate | + | 0.5519 | 55.19% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8887 | 88.87% |
| CYP3A4 inhibition | + | 0.5822 | 58.22% |
| CYP2C9 inhibition | + | 0.5675 | 56.75% |
| CYP2C19 inhibition | + | 0.5106 | 51.06% |
| CYP2D6 inhibition | - | 0.8572 | 85.72% |
| CYP1A2 inhibition | + | 0.5265 | 52.65% |
| CYP2C8 inhibition | + | 0.5602 | 56.02% |
| CYP inhibitory promiscuity | + | 0.8036 | 80.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5522 | 55.22% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9341 | 93.41% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7757 | 77.57% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.8601 | 86.01% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.6631 | 66.31% |
| Acute Oral Toxicity (c) | III | 0.4181 | 41.81% |
| Estrogen receptor binding | + | 0.7404 | 74.04% |
| Androgen receptor binding | + | 0.7825 | 78.25% |
| Thyroid receptor binding | + | 0.7295 | 72.95% |
| Glucocorticoid receptor binding | + | 0.6960 | 69.60% |
| Aromatase binding | + | 0.5925 | 59.25% |
| PPAR gamma | + | 0.8020 | 80.20% |
| Honey bee toxicity | - | 0.7742 | 77.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.83% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.18% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.70% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.03% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.76% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.45% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.87% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.60% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.41% | 93.40% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.84% | 96.39% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.31% | 95.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.91% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.94% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.84% | 90.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.64% | 97.64% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.47% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.19% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.85% | 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 | 15939762 |
| LOTUS | LTS0230890 |
| wikiData | Q105351257 |