(15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl) 2-(cyclohexanecarbonylamino)propanoate
| Internal ID | 687b9c6b-6398-428e-953a-092af1b4d98c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives |
| IUPAC Name | (15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl) 2-(cyclohexanecarbonylamino)propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H52N2O8S/c1-23-15-14-18-27-21-29(40)35(48-5)32(34(27)43)39-31(41)22-28(46-4)19-12-7-6-8-13-20-30(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,19,21,24-26,28,30,33,40,42-43H,9-11,14,16-18,20,22H2,1-5H3,(H,38,44)(H,39,41) |
| InChI Key | JYAJEGBJMODZBK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H52N2O8S |
| Molecular Weight | 684.90 g/mol |
| Exact Mass | 684.34443779 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl) 2-(cyclohexanecarbonylamino)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/4f3005b0-8410-11ee-869f-fb71611e6263.jpg "2D Structure of (15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-23-methylsulfanyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl) 2-(cyclohexanecarbonylamino)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7826 | 78.26% |
| Caco-2 | - | 0.8338 | 83.38% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7075 | 70.75% |
| OATP2B1 inhibitior | + | 0.5789 | 57.89% |
| OATP1B1 inhibitior | + | 0.8367 | 83.67% |
| OATP1B3 inhibitior | + | 0.9224 | 92.24% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8072 | 80.72% |
| BSEP inhibitior | + | 0.8658 | 86.58% |
| P-glycoprotein inhibitior | + | 0.7578 | 75.78% |
| P-glycoprotein substrate | + | 0.7539 | 75.39% |
| CYP3A4 substrate | + | 0.7358 | 73.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.7192 | 71.92% |
| CYP2C19 inhibition | - | 0.6622 | 66.22% |
| CYP2D6 inhibition | - | 0.8699 | 86.99% |
| CYP1A2 inhibition | - | 0.7014 | 70.14% |
| CYP2C8 inhibition | + | 0.7073 | 70.73% |
| CYP inhibitory promiscuity | - | 0.8257 | 82.57% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5954 | 59.54% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9329 | 93.29% |
| Skin irritation | - | 0.7747 | 77.47% |
| Skin corrosion | - | 0.9321 | 93.21% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7585 | 75.85% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8592 | 85.92% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8578 | 85.78% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.7684 | 76.84% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.7844 | 78.44% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.7238 | 72.38% |
| Honey bee toxicity | - | 0.6582 | 65.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 99.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.03% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.86% | 89.63% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.57% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.43% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 94.79% | 93.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.79% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.11% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.03% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.56% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.14% | 98.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 91.08% | 95.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.77% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.61% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.46% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.44% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.25% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.85% | 96.47% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.57% | 91.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.35% | 96.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.97% | 89.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.97% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.92% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.05% | 94.75% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.91% | 91.03% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.10% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.06% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.24% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.72% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.30% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74073446 |
| LOTUS | LTS0015272 |
| wikiData | Q104169987 |