(3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide
| Internal ID | e72a26e3-c4ab-46d1-8f7d-bb331beedb4d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H54Cl2N6O8/c1-19(2)28-32(47)39-21(4)33(48)41(8)23(6)34(49)42(9)26(18-25-15-13-12-14-16-25)31(46)40-22(5)36(51)52-24(7)29(35(50)44(28)11)43(10)27(45)17-20(3)30(37)38/h12-16,19-24,26,28-30H,17-18H2,1-11H3,(H,39,47)(H,40,46)/t20-,21+,22-,23-,24+,26+,28-,29-/m0/s1 |
| InChI Key | KCTXBLDAYCJREC-YQODZRPZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C36H54Cl2N6O8 |
| Molecular Weight | 769.80 g/mol |
| Exact Mass | 768.3380181 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide](https://plantaedb.com/storage/docs/compounds/2023/11/48b869c0-87d4-11ee-8892-b5f9c58846f6.jpg "2D Structure of (3S)-N-[(3S,6R,9S,12R,15S,18S,19R)-6-benzyl-3,7,9,10,12,16,19-heptamethyl-2,5,8,11,14,17-hexaoxo-15-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4,4-dichloro-N,3-dimethylbutanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9213 | 92.13% |
| Caco-2 | - | 0.8331 | 83.31% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4547 | 45.47% |
| OATP2B1 inhibitior | + | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8194 | 81.94% |
| OATP1B3 inhibitior | + | 0.9232 | 92.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8568 | 85.68% |
| BSEP inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein inhibitior | + | 0.7623 | 76.23% |
| P-glycoprotein substrate | + | 0.7207 | 72.07% |
| CYP3A4 substrate | + | 0.7038 | 70.38% |
| CYP2C9 substrate | - | 0.5852 | 58.52% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.5285 | 52.85% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.7187 | 71.87% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.5349 | 53.49% |
| CYP inhibitory promiscuity | - | 0.9047 | 90.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6214 | 62.14% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9263 | 92.63% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7242 | 72.42% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5335 | 53.35% |
| skin sensitisation | - | 0.8693 | 86.93% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7962 | 79.62% |
| Nephrotoxicity | - | 0.6964 | 69.64% |
| Acute Oral Toxicity (c) | III | 0.6226 | 62.26% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.7313 | 73.13% |
| Thyroid receptor binding | + | 0.6042 | 60.42% |
| Glucocorticoid receptor binding | + | 0.7460 | 74.60% |
| Aromatase binding | + | 0.6167 | 61.67% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.7816 | 78.16% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8364 | 83.64% |
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 | 99.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.43% | 95.56% |
| CHEMBL1949 | P62937 | Cyclophilin A | 92.69% | 98.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.41% | 94.73% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.37% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.46% | 89.67% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.27% | 93.67% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.80% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.56% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.21% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.07% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.42% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.36% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.14% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.67% | 89.44% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.43% | 90.00% |
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 | 162887623 |
| LOTUS | LTS0107343 |
| wikiData | Q105138940 |