5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone
| Internal ID | ba408222-501c-47f5-b99e-4d6259edaa71 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 5-chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37ClN8O10/c1-11-4-5-14-20(39)30-25(3,10-35)24(43)44-9-17(37)34-18(19(38)16(36)8-28-34)21(40)29-12(2)22(41)32-15(6-13(26)7-27-32)23(42)33(14)31-11/h8,11-16,18-19,27,31,35-36,38H,4-7,9-10H2,1-3H3,(H,29,40)(H,30,39) |
| InChI Key | MAGAYPJAKYGCHE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H37ClN8O10 |
| Molecular Weight | 645.10 g/mol |
| Exact Mass | 644.2321171 g/mol |
| Topological Polar Surface Area (TPSA) | 243.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -4.57 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone](https://plantaedb.com/storage/docs/compounds/2023/11/4e8cb4c0-84f1-11ee-84a0-e3280b95737b.jpg "2D Structure of 5-Chloro-14,15-dihydroxy-23-(hydroxymethyl)-10,23,29-trimethyl-21-oxa-1,7,8,11,17,18,24,30-octazatetracyclo[24.4.0.03,8.013,18]triacont-16-ene-2,9,12,19,22,25-hexone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6332 | 63.32% |
| Caco-2 | - | 0.8537 | 85.37% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4901 | 49.01% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.8230 | 82.30% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8267 | 82.67% |
| P-glycoprotein inhibitior | + | 0.6659 | 66.59% |
| P-glycoprotein substrate | + | 0.7138 | 71.38% |
| CYP3A4 substrate | + | 0.7190 | 71.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8423 | 84.23% |
| CYP3A4 inhibition | - | 0.8520 | 85.20% |
| CYP2C9 inhibition | - | 0.7535 | 75.35% |
| CYP2C19 inhibition | - | 0.6815 | 68.15% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.8095 | 80.95% |
| CYP2C8 inhibition | + | 0.6066 | 60.66% |
| CYP inhibitory promiscuity | - | 0.9421 | 94.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.4647 | 46.47% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9278 | 92.78% |
| Skin irritation | - | 0.7589 | 75.89% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | + | 0.5552 | 55.52% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8181 | 81.81% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6483 | 64.83% |
| Acute Oral Toxicity (c) | III | 0.5803 | 58.03% |
| Estrogen receptor binding | + | 0.7647 | 76.47% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | + | 0.5737 | 57.37% |
| Glucocorticoid receptor binding | + | 0.6363 | 63.63% |
| Aromatase binding | + | 0.6578 | 65.78% |
| PPAR gamma | + | 0.6522 | 65.22% |
| Honey bee toxicity | - | 0.7316 | 73.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6624 | 66.24% |
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 | 97.96% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 94.36% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.72% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.91% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.83% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.35% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.39% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.01% | 90.08% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.16% | 89.05% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.54% | 98.46% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.01% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162856863 |
| LOTUS | LTS0267887 |
| wikiData | Q104171502 |