(13,22-Dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-15-yl) 2-(cyclohexanecarbonylamino)propanoate
| Internal ID | 125d485a-6ef0-457b-b602-0717cec2c0d1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (13,22-dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-15-yl) 2-(cyclohexanecarbonylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H50N2O7/c1-24-14-13-15-27-20-29(22-30(39)21-27)38-33(41)23-31(44-4)18-11-6-5-7-12-19-32(40)25(2)34(24)45-36(43)26(3)37-35(42)28-16-9-8-10-17-28/h5-7,11-12,14,18,20-22,25-26,28,31-32,34,39-40H,8-10,13,15-17,19,23H2,1-4H3,(H,37,42)(H,38,41) |
| InChI Key | SIIJIEHETPVQOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H50N2O7 |
| Molecular Weight | 622.80 g/mol |
| Exact Mass | 622.36180194 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.68 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (13,22-Dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-15-yl) 2-(cyclohexanecarbonylamino)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d86d0e60-86c6-11ee-9b30-b3eb3684b5e9.jpg "2D Structure of (13,22-Dihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20(24),21-heptaen-15-yl) 2-(cyclohexanecarbonylamino)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9078 | 90.78% |
| Caco-2 | - | 0.8357 | 83.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7015 | 70.15% |
| OATP2B1 inhibitior | - | 0.5627 | 56.27% |
| OATP1B1 inhibitior | + | 0.8522 | 85.22% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.9662 | 96.62% |
| P-glycoprotein inhibitior | + | 0.8296 | 82.96% |
| P-glycoprotein substrate | + | 0.7337 | 73.37% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.7872 | 78.72% |
| CYP2C9 inhibition | - | 0.8004 | 80.04% |
| CYP2C19 inhibition | - | 0.7657 | 76.57% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.8120 | 81.20% |
| CYP2C8 inhibition | + | 0.7125 | 71.25% |
| CYP inhibitory promiscuity | - | 0.8100 | 81.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9611 | 96.11% |
| Carcinogenicity (trinary) | Non-required | 0.6046 | 60.46% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9463 | 94.63% |
| Skin irritation | - | 0.7807 | 78.07% |
| Skin corrosion | - | 0.9430 | 94.30% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7902 | 79.02% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8917 | 89.17% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7993 | 79.93% |
| Acute Oral Toxicity (c) | III | 0.5870 | 58.70% |
| Estrogen receptor binding | + | 0.7609 | 76.09% |
| Androgen receptor binding | + | 0.7957 | 79.57% |
| Thyroid receptor binding | + | 0.5293 | 52.93% |
| Glucocorticoid receptor binding | + | 0.7695 | 76.95% |
| Aromatase binding | + | 0.5584 | 55.84% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.7212 | 72.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.00% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.38% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.50% | 89.63% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.85% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.53% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.45% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.15% | 97.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.12% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.64% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.43% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.02% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.93% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.85% | 94.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 89.51% | 88.84% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.17% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 87.13% | 89.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.38% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.00% | 82.69% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.95% | 99.15% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.05% | 92.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.89% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.41% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.22% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.61% | 94.33% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.30% | 83.10% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85091004 |
| LOTUS | LTS0268291 |
| wikiData | Q104999439 |