1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one
| Internal ID | ecec2bac-05f0-4633-b094-a529c7e2503a |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Alpha carbolines |
| IUPAC Name | 1-[25-(3,3-dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H36N4O2/c1-5-6-7-15-24(37)35-18-16-31-21-12-8-9-13-22(21)33-28-32(31)17-19-36(29(31)35)26(27-30(2,3)38-27)20-11-10-14-23(25(20)32)34(28)4/h5-15,26-29,33H,16-19H2,1-4H3 |
| InChI Key | XZFSMUXVAYCHFO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H36N4O2 |
| Molecular Weight | 508.70 g/mol |
| Exact Mass | 508.28382640 g/mol |
| Topological Polar Surface Area (TPSA) | 51.40 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/059a49a0-80b1-11ee-bcb3-6990b9eff661.jpg "2D Structure of 1-[25-(3,3-Dimethyloxiran-2-yl)-15-methyl-1,3,13,15-tetrazaheptacyclo[18.4.1.02,6.06,22.07,12.014,22.016,21]pentacosa-7,9,11,16,18,20-hexaen-3-yl]hexa-2,4-dien-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | - | 0.5243 | 52.43% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6759 | 67.59% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8402 | 84.02% |
| OATP1B3 inhibitior | + | 0.9387 | 93.87% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | + | 0.9045 | 90.45% |
| P-glycoprotein substrate | + | 0.6976 | 69.76% |
| CYP3A4 substrate | + | 0.7069 | 70.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8682 | 86.82% |
| CYP3A4 inhibition | - | 0.6806 | 68.06% |
| CYP2C9 inhibition | - | 0.5574 | 55.74% |
| CYP2C19 inhibition | - | 0.5164 | 51.64% |
| CYP2D6 inhibition | - | 0.7273 | 72.73% |
| CYP1A2 inhibition | - | 0.5843 | 58.43% |
| CYP2C8 inhibition | + | 0.6026 | 60.26% |
| CYP inhibitory promiscuity | + | 0.5216 | 52.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6427 | 64.27% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9229 | 92.29% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8969 | 89.69% |
| Micronuclear | + | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6215 | 62.15% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.8196 | 81.96% |
| Androgen receptor binding | + | 0.7713 | 77.13% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.7283 | 72.83% |
| Aromatase binding | + | 0.5612 | 56.12% |
| PPAR gamma | + | 0.7282 | 72.82% |
| Honey bee toxicity | - | 0.8509 | 85.09% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9267 | 92.67% |
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 | 98.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.66% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.81% | 85.14% |
| CHEMBL5028 | O14672 | ADAM10 | 90.60% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.25% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.33% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.13% | 99.23% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.85% | 97.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.85% | 94.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.80% | 94.75% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.10% | 96.25% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.65% | 96.39% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.89% | 90.24% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.66% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.43% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.98% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.48% | 88.56% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.27% | 85.83% |
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 | 641596 |
| LOTUS | LTS0252732 |
| wikiData | Q105344902 |