(2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-pent-4-ynyl-8-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-3,6,9,12,16-pentone
| Internal ID | 92d8b33f-53fe-44e8-9785-9f90dec57d28 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-pent-4-ynyl-8-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-3,6,9,12,16-pentone |
| SMILES (Canonical) | CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(C(=O)O1)C)CCCC#C)C)C)C(C)C)CC2=CC=C(C=C2)OC)C |
| SMILES (Isomeric) | CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H]([C@H](C(=O)O1)C)CCCC#C)C)C)C(C)C)CC2=CC=C(C=C2)OC)C |
| InChI | InChI=1S/C35H52N4O7/c1-11-13-14-15-27-23(6)35(44)46-30(22(5)12-2)34(43)39(9)28(20-25-16-18-26(45-10)19-17-25)32(41)37-29(21(3)4)33(42)38(8)24(7)31(40)36-27/h1,16-19,21-24,27-30H,12-15,20H2,2-10H3,(H,36,40)(H,37,41)/t22-,23+,24-,27-,28-,29-,30-/m0/s1 |
| InChI Key | LTQSSFDXKQDYDB-YCXIQCDHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52N4O7 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.38360001 g/mol |
| Topological Polar Surface Area (TPSA) | 134.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 2.95 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-pent-4-ynyl-8-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-3,6,9,12,16-pentone](https://plantaedb.com/storage/docs/compounds/2023/11/9cb3b4a0-847a-11ee-b7a0-39dd7e4591a4.jpg "2D Structure of (2S,5S,8S,11S,14S,15R)-2-[(2S)-butan-2-yl]-5-[(4-methoxyphenyl)methyl]-4,10,11,15-tetramethyl-14-pent-4-ynyl-8-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadecane-3,6,9,12,16-pentone")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6670 | 66.70% |
| Caco-2 | - | 0.7829 | 78.29% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4740 | 47.40% |
| OATP2B1 inhibitior | + | 0.5780 | 57.80% |
| OATP1B1 inhibitior | + | 0.8223 | 82.23% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.8146 | 81.46% |
| P-glycoprotein inhibitior | + | 0.8254 | 82.54% |
| P-glycoprotein substrate | + | 0.7814 | 78.14% |
| CYP3A4 substrate | + | 0.6896 | 68.96% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | + | 0.7916 | 79.16% |
| CYP2C9 inhibition | - | 0.7961 | 79.61% |
| CYP2C19 inhibition | - | 0.7044 | 70.44% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.8468 | 84.68% |
| CYP2C8 inhibition | + | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.7232 | 72.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6240 | 62.40% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9351 | 93.51% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9258 | 92.58% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7004 | 70.04% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5217 | 52.17% |
| skin sensitisation | - | 0.8783 | 87.83% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | III | 0.6705 | 67.05% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | + | 0.7138 | 71.38% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | + | 0.6115 | 61.15% |
| PPAR gamma | + | 0.7322 | 73.22% |
| Honey bee toxicity | - | 0.7820 | 78.20% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8804 | 88.04% |
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 | 98.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.62% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL4072 | P07858 | Cathepsin B | 96.05% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.60% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.02% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.57% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.11% | 93.40% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.03% | 98.57% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.51% | 85.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 90.11% | 94.66% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.99% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.99% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.51% | 96.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 88.65% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.26% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.13% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.37% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 87.19% | 96.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.74% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.15% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.57% | 98.59% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.44% | 86.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 85.42% | 92.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.88% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.65% | 90.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.43% | 85.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.89% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.21% | 82.38% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.66% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.11% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162894227 |
| LOTUS | LTS0263093 |
| wikiData | Q105157114 |