4-[[15-(5-Amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid
| Internal ID | f57e9036-5ca0-4f68-856e-c1ae46076515 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H69N9O13/c1-6-12-38(61)52-34(25-39(62)63)45(66)56-41-28(4)71-48(69)40(27(2)3)55-46(67)35(23-19-29-17-20-31(59)21-18-29)57(5)49(70)58(26-30-13-8-7-9-14-30)42-36(60)24-22-32(43(42)64)53-44(65)33(54-47(41)68)15-10-11-16-37(50)51/h7-9,13-14,17-18,20-21,27-28,32-36,40-42,59-60H,6,10-12,15-16,19,22-26H2,1-5H3,(H3,50,51)(H,52,61)(H,53,65)(H,54,68)(H,55,67)(H,56,66)(H,62,63) |
| InChI Key | POSNRXYPBRQMLK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H69N9O13 |
| Molecular Weight | 992.10 g/mol |
| Exact Mass | 991.50148329 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.14 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| DTXSID201047584 |
![2D Structure of 4-[[15-(5-Amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cyanopeptolin-cp992.jpg "2D Structure of 4-[[15-(5-Amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-2,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(butanoylamino)-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7468 | 74.68% |
| Caco-2 | - | 0.8699 | 86.99% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.3632 | 36.32% |
| OATP2B1 inhibitior | - | 0.7147 | 71.47% |
| OATP1B1 inhibitior | + | 0.7992 | 79.92% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9128 | 91.28% |
| P-glycoprotein inhibitior | + | 0.7473 | 74.73% |
| P-glycoprotein substrate | + | 0.8996 | 89.96% |
| CYP3A4 substrate | + | 0.7424 | 74.24% |
| CYP2C9 substrate | + | 0.5818 | 58.18% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.8518 | 85.18% |
| CYP2C9 inhibition | - | 0.7951 | 79.51% |
| CYP2C19 inhibition | - | 0.7520 | 75.20% |
| CYP2D6 inhibition | - | 0.8787 | 87.87% |
| CYP1A2 inhibition | - | 0.8657 | 86.57% |
| CYP2C8 inhibition | + | 0.8064 | 80.64% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3892 | 38.92% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5946 | 59.46% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8888 | 88.88% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | + | 0.8086 | 80.86% |
| Androgen receptor binding | + | 0.7184 | 71.84% |
| Thyroid receptor binding | + | 0.5764 | 57.64% |
| Glucocorticoid receptor binding | + | 0.5518 | 55.18% |
| Aromatase binding | + | 0.6115 | 61.15% |
| PPAR gamma | + | 0.7910 | 79.10% |
| Honey bee toxicity | - | 0.6780 | 67.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9585 | 95.85% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.97% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.29% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.72% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.10% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.15% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.43% | 95.89% |
| CHEMBL4072 | P07858 | Cathepsin B | 90.50% | 93.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.38% | 97.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 90.15% | 97.64% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 88.61% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 88.18% | 96.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.59% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.33% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.90% | 96.47% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.76% | 92.29% |
| CHEMBL3891 | P07384 | Calpain 1 | 84.54% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.35% | 98.75% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.88% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.53% | 99.23% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.51% | 89.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.13% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.80% | 98.57% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.68% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.56% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.53% | 95.89% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.49% | 97.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.06% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 80.67% | 98.59% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.66% | 90.71% |
| CHEMBL2000 | P03952 | Plasma kallikrein | 80.34% | 93.92% |
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 | 139590677 |
| LOTUS | LTS0019862 |
| wikiData | Q104195150 |