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-(octanoylamino)-4-oxobutanoic acid
| Internal ID | eee1aedc-c982-4857-9e0c-936aef200d2d |
| 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-(octanoylamino)-4-oxobutanoic acid |
| SMILES (Canonical) | CCCCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)N(C2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCC(=N)N)O)CC3=CC=CC=C3)C)CCC4=CC=C(C=C4)O)C(C)C)C |
| SMILES (Isomeric) | CCCCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)N(C2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCC(=N)N)O)CC3=CC=CC=C3)C)CCC4=CC=C(C=C4)O)C(C)C)C |
| InChI | InChI=1S/C53H77N9O13/c1-6-7-8-9-13-20-42(65)56-38(29-43(66)67)49(70)60-45-32(4)75-52(73)44(31(2)3)59-50(71)39(27-23-33-21-24-35(63)25-22-33)61(5)53(74)62(30-34-16-11-10-12-17-34)46-40(64)28-26-36(47(46)68)57-48(69)37(58-51(45)72)18-14-15-19-41(54)55/h10-12,16-17,21-22,24-25,31-32,36-40,44-46,63-64H,6-9,13-15,18-20,23,26-30H2,1-5H3,(H3,54,55)(H,56,65)(H,57,69)(H,58,72)(H,59,71)(H,60,70)(H,66,67) |
| InChI Key | SRUKLKUTHSCERW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C53H77N9O13 |
| Molecular Weight | 1048.20 g/mol |
| Exact Mass | 1047.56408354 g/mol |
| Topological Polar Surface Area (TPSA) | 340.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
![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-(octanoylamino)-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1a5e1be0-858a-11ee-81ef-8982d99e0e09.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-(octanoylamino)-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7468 | 74.68% |
| Caco-2 | - | 0.8678 | 86.78% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.3632 | 36.32% |
| OATP2B1 inhibitior | - | 0.7180 | 71.80% |
| OATP1B1 inhibitior | + | 0.7999 | 79.99% |
| OATP1B3 inhibitior | + | 0.9238 | 92.38% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | + | 0.7452 | 74.52% |
| P-glycoprotein substrate | + | 0.8946 | 89.46% |
| CYP3A4 substrate | + | 0.7426 | 74.26% |
| 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 | + | 0.8185 | 81.85% |
| CYP inhibitory promiscuity | - | 0.9712 | 97.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7720 | 77.20% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6455 | 64.55% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.8489 | 84.89% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8263 | 82.63% |
| Acute Oral Toxicity (c) | III | 0.5704 | 57.04% |
| Estrogen receptor binding | + | 0.8003 | 80.03% |
| Androgen receptor binding | + | 0.7232 | 72.32% |
| Thyroid receptor binding | + | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | + | 0.6059 | 60.59% |
| Aromatase binding | + | 0.6105 | 61.05% |
| PPAR gamma | + | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.6865 | 68.65% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.95% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.90% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.56% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 96.48% | 92.08% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 95.85% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.11% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.80% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.76% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.15% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.60% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.45% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.62% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.36% | 86.33% |
| CHEMBL3891 | P07384 | Calpain 1 | 89.15% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.37% | 96.47% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 87.95% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.67% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.13% | 99.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.07% | 96.61% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.05% | 93.99% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.78% | 95.89% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 85.59% | 91.81% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.29% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.99% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.63% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.50% | 90.71% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.43% | 96.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.21% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 82.65% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.47% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.02% | 82.86% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.74% | 97.23% |
| CHEMBL3776 | Q14790 | Caspase-8 | 80.42% | 97.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139590675 |
| LOTUS | LTS0141579 |
| wikiData | Q104197583 |