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]-3-hydroxyhexan-1-one
| Internal ID | a789fff7-9f9f-4c80-832d-2744bbb0c58d |
| 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]-3-hydroxyhexan-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H40N4O3/c1-5-9-19(37)18-24(38)35-16-14-31-21-11-6-7-12-22(21)33-28-32(31)15-17-36(29(31)35)26(27-30(2,3)39-27)20-10-8-13-23(25(20)32)34(28)4/h6-8,10-13,19,26-29,33,37H,5,9,14-18H2,1-4H3 |
| InChI Key | MDCQGUSSMLOSLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40N4O3 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.31004115 g/mol |
| Topological Polar Surface Area (TPSA) | 71.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 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]-3-hydroxyhexan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/e90fee60-8577-11ee-9512-810f413104c2.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]-3-hydroxyhexan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.6288 | 62.88% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.7120 | 71.20% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9678 | 96.78% |
| P-glycoprotein inhibitior | + | 0.8542 | 85.42% |
| P-glycoprotein substrate | + | 0.7937 | 79.37% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | - | 0.7955 | 79.55% |
| CYP2D6 substrate | - | 0.8231 | 82.31% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.6085 | 60.85% |
| CYP2C19 inhibition | - | 0.5725 | 57.25% |
| CYP2D6 inhibition | - | 0.7814 | 78.14% |
| CYP1A2 inhibition | - | 0.7553 | 75.53% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7382 | 73.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.7996 | 79.96% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7939 | 79.39% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6317 | 63.17% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.8005 | 80.05% |
| Androgen receptor binding | + | 0.7657 | 76.57% |
| Thyroid receptor binding | + | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | + | 0.7253 | 72.53% |
| Aromatase binding | + | 0.6137 | 61.37% |
| PPAR gamma | + | 0.6670 | 66.70% |
| Honey bee toxicity | - | 0.8450 | 84.50% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8614 | 86.14% |
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 | 99.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.04% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.87% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.93% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.87% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 88.69% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.53% | 97.93% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.96% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.39% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.28% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.18% | 99.23% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.17% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.85% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.01% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.99% | 82.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.64% | 88.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.11% | 94.08% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.11% | 90.24% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.36% | 98.33% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.33% | 85.83% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.21% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063457 |
| LOTUS | LTS0273487 |
| wikiData | Q104171574 |