(3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
| Internal ID | 99301929-a17a-4701-a4c1-fb7a20c6ee8c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H38IN3O7/c1-15-8-16(2)10-18(4)38-27(37)21(14-32)30-26(36)22(12-19-6-7-23(33)20(28)11-19)31(5)24(34)13-29-25(35)17(3)9-15/h6-8,11,16-18,21-22,32-33H,9-10,12-14H2,1-5H3,(H,29,35)(H,30,36)/b15-8+/t16-,17+,18-,21-,22+/m1/s1 |
| InChI Key | LQAKUUQGLPKZJX-YUWJKMNHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H38IN3O7 |
| Molecular Weight | 643.50 g/mol |
| Exact Mass | 643.17545 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/cyclogly-nmetyr3-i-d-ser-unk.jpg "2D Structure of (3R,6S,12S,14E,16S,18R)-6-[(4-hydroxy-3-iodophenyl)methyl]-3-(hydroxymethyl)-7,12,14,16,18-pentamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8722 | 87.22% |
| Caco-2 | - | 0.8176 | 81.76% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4468 | 44.68% |
| OATP2B1 inhibitior | - | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.8114 | 81.14% |
| OATP1B3 inhibitior | + | 0.9201 | 92.01% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8499 | 84.99% |
| P-glycoprotein inhibitior | + | 0.6953 | 69.53% |
| P-glycoprotein substrate | + | 0.8056 | 80.56% |
| CYP3A4 substrate | + | 0.6845 | 68.45% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8413 | 84.13% |
| CYP3A4 inhibition | - | 0.6808 | 68.08% |
| CYP2C9 inhibition | - | 0.8298 | 82.98% |
| CYP2C19 inhibition | - | 0.7936 | 79.36% |
| CYP2D6 inhibition | - | 0.8767 | 87.67% |
| CYP1A2 inhibition | - | 0.8011 | 80.11% |
| CYP2C8 inhibition | + | 0.6395 | 63.95% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7113 | 71.13% |
| Carcinogenicity (trinary) | Non-required | 0.5253 | 52.53% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7656 | 76.56% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4498 | 44.98% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5083 | 50.83% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6985 | 69.85% |
| Acute Oral Toxicity (c) | III | 0.6039 | 60.39% |
| Estrogen receptor binding | + | 0.7046 | 70.46% |
| Androgen receptor binding | + | 0.7371 | 73.71% |
| Thyroid receptor binding | + | 0.5629 | 56.29% |
| Glucocorticoid receptor binding | + | 0.7406 | 74.06% |
| Aromatase binding | + | 0.5428 | 54.28% |
| PPAR gamma | + | 0.6635 | 66.35% |
| Honey bee toxicity | - | 0.7853 | 78.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9101 | 91.01% |
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 | 97.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.26% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.65% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.46% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.17% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.86% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.27% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.17% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.42% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.82% | 86.92% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.67% | 90.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.02% | 95.89% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.97% | 93.65% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.17% | 90.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.74% | 96.90% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.00% | 90.93% |
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 | 163023672 |
| LOTUS | LTS0238485 |
| wikiData | Q105155454 |