(3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
| Internal ID | 6412b234-34da-4def-90e8-a37253b61fee |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H40ClN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10+/t16-,17-,18-,19-,20-,23+/m0/s1 |
| InChI Key | OPLOVLRXJSYWJZ-SVSKSJJFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H40ClN3O6 |
| Molecular Weight | 550.10 g/mol |
| Exact Mass | 549.2605637 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone](https://plantaedb.com/storage/docs/compounds/2023/11/39da01d0-82d3-11ee-837e-c14380aac90a.jpg "2D Structure of (3S,6R,9S,12S,14E,16R,18S)-6-[(3-chloro-4-hydroxyphenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | - | 0.7649 | 76.49% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4778 | 47.78% |
| OATP2B1 inhibitior | - | 0.8561 | 85.61% |
| OATP1B1 inhibitior | + | 0.8053 | 80.53% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9068 | 90.68% |
| BSEP inhibitior | + | 0.8561 | 85.61% |
| P-glycoprotein inhibitior | + | 0.7055 | 70.55% |
| P-glycoprotein substrate | + | 0.6255 | 62.55% |
| CYP3A4 substrate | + | 0.6950 | 69.50% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5596 | 55.96% |
| CYP2C9 inhibition | - | 0.7922 | 79.22% |
| CYP2C19 inhibition | - | 0.6530 | 65.30% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.8234 | 82.34% |
| CYP2C8 inhibition | + | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.8373 | 83.73% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6941 | 69.41% |
| Carcinogenicity (trinary) | Non-required | 0.5335 | 53.35% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | - | 0.7692 | 76.92% |
| Skin corrosion | - | 0.9285 | 92.85% |
| Ames mutagenesis | + | 0.5163 | 51.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7552 | 75.52% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7957 | 79.57% |
| Acute Oral Toxicity (c) | III | 0.6083 | 60.83% |
| Estrogen receptor binding | + | 0.6897 | 68.97% |
| Androgen receptor binding | + | 0.7402 | 74.02% |
| Thyroid receptor binding | + | 0.5774 | 57.74% |
| Glucocorticoid receptor binding | + | 0.7394 | 73.94% |
| Aromatase binding | - | 0.5224 | 52.24% |
| PPAR gamma | + | 0.7336 | 73.36% |
| Honey bee toxicity | - | 0.8153 | 81.53% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9763 | 97.63% |
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 | 97.86% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.06% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.99% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.14% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.63% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.06% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 92.83% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.59% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.44% | 94.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.66% | 92.29% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.49% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.28% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.51% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.05% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.68% | 90.24% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.47% | 95.34% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.78% | 95.62% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.71% | 85.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.28% | 86.92% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.23% | 90.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.20% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.96% | 89.00% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.62% | 96.00% |
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 | 14486734 |
| LOTUS | LTS0264341 |
| wikiData | Q44283410 |