(7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione
| Internal ID | 9d52502d-0627-4682-902e-bca369b96435 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione |
| SMILES (Canonical) | C1CCN2CC(CNC(=O)CC(NC1)C3=CC=CC=C3)C(C2=O)C(C4=CC=CC=C4)O |
| SMILES (Isomeric) | C1CCN2C[C@H](CNC(=O)C[C@H](NC1)C3=CC=CC=C3)[C@H](C2=O)[C@H](C4=CC=CC=C4)O |
| InChI | InChI=1S/C25H31N3O3/c29-22-15-21(18-9-3-1-4-10-18)26-13-7-8-14-28-17-20(16-27-22)23(25(28)31)24(30)19-11-5-2-6-12-19/h1-6,9-12,20-21,23-24,26,30H,7-8,13-17H2,(H,27,29)/t20-,21-,23-,24-/m0/s1 |
| InChI Key | SHBCCFGHZDXOET-WMIMKTLMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H31N3O3 |
| Molecular Weight | 421.50 g/mol |
| Exact Mass | 421.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/df42c8a0-85ba-11ee-87f3-dfec71ef485c.jpg "2D Structure of (7S,12S,13S)-13-[(R)-hydroxy(phenyl)methyl]-7-phenyl-1,6,10-triazabicyclo[10.2.1]pentadecane-9,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9801 | 98.01% |
| Caco-2 | - | 0.7596 | 75.96% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8040 | 80.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9255 | 92.55% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | + | 0.7773 | 77.73% |
| P-glycoprotein substrate | + | 0.5470 | 54.70% |
| CYP3A4 substrate | + | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3637 | 36.37% |
| CYP3A4 inhibition | - | 0.8190 | 81.90% |
| CYP2C9 inhibition | - | 0.8798 | 87.98% |
| CYP2C19 inhibition | - | 0.8345 | 83.45% |
| CYP2D6 inhibition | - | 0.7776 | 77.76% |
| CYP1A2 inhibition | - | 0.8490 | 84.90% |
| CYP2C8 inhibition | - | 0.8954 | 89.54% |
| CYP inhibitory promiscuity | - | 0.8678 | 86.78% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6299 | 62.99% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9944 | 99.44% |
| Skin irritation | - | 0.7976 | 79.76% |
| Skin corrosion | - | 0.9412 | 94.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8544 | 85.44% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6733 | 67.33% |
| skin sensitisation | - | 0.9143 | 91.43% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6932 | 69.32% |
| Acute Oral Toxicity (c) | III | 0.4866 | 48.66% |
| Estrogen receptor binding | + | 0.5536 | 55.36% |
| Androgen receptor binding | + | 0.5919 | 59.19% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | - | 0.7102 | 71.02% |
| Aromatase binding | - | 0.5426 | 54.26% |
| PPAR gamma | - | 0.5196 | 51.96% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4842 | 48.42% |
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 | 99.31% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.81% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.20% | 92.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.43% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.02% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.48% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.97% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.20% | 93.04% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.64% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.34% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162962957 |
| LOTUS | LTS0170436 |
| wikiData | Q105252806 |