17,18-Dichloro-13-(1-hydroxyethyl)-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone
| Internal ID | 9dfbbb60-f6fb-4792-84a7-c744211c34a4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 17,18-dichloro-13-(1-hydroxyethyl)-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H31Cl2N5O8/c1-11(34)19-22(37)29-15(9-32)21(36)28-14(12-5-3-2-4-6-12)7-17(35)27-16(10-33)24(39)31-8-13(25)18(26)20(31)23(38)30-19/h2-6,11,13-16,18-20,32-34H,7-10H2,1H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38) |
| InChI Key | SQOPWHUHNWXLMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H31Cl2N5O8 |
| Molecular Weight | 588.40 g/mol |
| Exact Mass | 587.1549684 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -2.51 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 17,18-Dichloro-13-(1-hydroxyethyl)-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/b42d5d40-809a-11ee-9c09-63fb48ca5f4e.jpg "2D Structure of 17,18-Dichloro-13-(1-hydroxyethyl)-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9245 | 92.45% |
| Caco-2 | - | 0.8958 | 89.58% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6337 | 63.37% |
| OATP2B1 inhibitior | - | 0.7194 | 71.94% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9326 | 93.26% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9112 | 91.12% |
| P-glycoprotein inhibitior | - | 0.4701 | 47.01% |
| P-glycoprotein substrate | + | 0.7096 | 70.96% |
| CYP3A4 substrate | + | 0.6042 | 60.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7895 | 78.95% |
| CYP3A4 inhibition | - | 0.9062 | 90.62% |
| CYP2C9 inhibition | - | 0.8730 | 87.30% |
| CYP2C19 inhibition | - | 0.8218 | 82.18% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | - | 0.8835 | 88.35% |
| CYP2C8 inhibition | - | 0.7279 | 72.79% |
| CYP inhibitory promiscuity | - | 0.9091 | 90.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6300 | 63.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9632 | 96.32% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7313 | 73.13% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5963 | 59.63% |
| skin sensitisation | - | 0.8546 | 85.46% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6480 | 64.80% |
| Acute Oral Toxicity (c) | I | 0.6765 | 67.65% |
| Estrogen receptor binding | + | 0.6537 | 65.37% |
| Androgen receptor binding | + | 0.5840 | 58.40% |
| Thyroid receptor binding | - | 0.5109 | 51.09% |
| Glucocorticoid receptor binding | + | 0.5814 | 58.14% |
| Aromatase binding | + | 0.5378 | 53.78% |
| PPAR gamma | + | 0.7247 | 72.47% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6032 | 60.32% |
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 | 99.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.04% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.74% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.68% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.31% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.84% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.35% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.95% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.80% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.02% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.70% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.51% | 97.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.96% | 90.08% |
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 | 162895208 |
| LOTUS | LTS0014973 |
| wikiData | Q104197524 |