N-[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide
| Internal ID | 74c9f171-9fac-42e0-abb2-dbec1fa3c53a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H70N8O13/c1-7-9-11-16-38(61)53-41(28(4)58)45(65)55-42-29(5)70-49(69)40(27(3)8-2)54-44(64)35(25-31-17-19-32(59)20-18-31)56(6)48(68)36(26-30-14-12-10-13-15-30)57-39(62)24-22-34(47(57)67)52-43(63)33(51-46(42)66)21-23-37(50)60/h10,12-15,17-20,27-29,33-36,39-42,58-59,62H,7-9,11,16,21-26H2,1-6H3,(H2,50,60)(H,51,66)(H,52,63)(H,53,61)(H,54,64)(H,55,65) |
| InChI Key | UUCARZDTWSMEHB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H70N8O13 |
| Molecular Weight | 979.10 g/mol |
| Exact Mass | 978.50623432 g/mol |
| Topological Polar Surface Area (TPSA) | 316.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | -0.04 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
![2D Structure of N-[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/ace8f6a0-860f-11ee-afdc-33d96087e171.jpg "2D Structure of N-[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-8-butan-2-yl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7838 | 78.38% |
| Caco-2 | - | 0.8717 | 87.17% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.3204 | 32.04% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.8091 | 80.91% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9140 | 91.40% |
| BSEP inhibitior | + | 0.9087 | 90.87% |
| P-glycoprotein inhibitior | + | 0.7454 | 74.54% |
| P-glycoprotein substrate | + | 0.8895 | 88.95% |
| CYP3A4 substrate | + | 0.7281 | 72.81% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8324 | 83.24% |
| CYP3A4 inhibition | - | 0.6483 | 64.83% |
| CYP2C9 inhibition | - | 0.8917 | 89.17% |
| CYP2C19 inhibition | - | 0.8770 | 87.70% |
| CYP2D6 inhibition | - | 0.8454 | 84.54% |
| CYP1A2 inhibition | - | 0.9125 | 91.25% |
| CYP2C8 inhibition | + | 0.7469 | 74.69% |
| CYP inhibitory promiscuity | - | 0.9625 | 96.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6255 | 62.55% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9042 | 90.42% |
| Skin irritation | - | 0.7876 | 78.76% |
| Skin corrosion | - | 0.9295 | 92.95% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4036 | 40.36% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4816 | 48.16% |
| Acute Oral Toxicity (c) | III | 0.6191 | 61.91% |
| Estrogen receptor binding | + | 0.8394 | 83.94% |
| Androgen receptor binding | + | 0.7003 | 70.03% |
| Thyroid receptor binding | + | 0.5767 | 57.67% |
| Glucocorticoid receptor binding | + | 0.5536 | 55.36% |
| Aromatase binding | + | 0.5757 | 57.57% |
| PPAR gamma | + | 0.7948 | 79.48% |
| Honey bee toxicity | - | 0.7333 | 73.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9078 | 90.78% |
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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.27% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.47% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.22% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.13% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.77% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.93% | 97.64% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.77% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.25% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.88% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.77% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.74% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.66% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.54% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.84% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.71% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.67% | 97.14% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.06% | 82.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.77% | 95.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.23% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.04% | 89.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.96% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.38% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.08% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.25% | 86.33% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.98% | 98.57% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.64% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.48% | 93.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.36% | 89.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 80.18% | 88.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75582750 |
| LOTUS | LTS0111179 |
| wikiData | Q104198916 |