N-[2-[[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
| Internal ID | b25aede0-352f-4892-b85a-4b6e41492a9a |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2-[[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H72N10O13/c1-7-8-10-19-40(65)55-27-41(66)58-44(29(4)63)48(70)60-45-30(5)75-52(74)43(28(2)3)59-47(69)37(25-32-26-54-34-18-14-13-17-33(32)34)61(6)51(73)38(24-31-15-11-9-12-16-31)62-42(67)23-21-36(50(62)72)57-46(68)35(56-49(45)71)20-22-39(53)64/h9,11-18,26,28-30,35-38,42-45,54,63,67H,7-8,10,19-25,27H2,1-6H3,(H2,53,64)(H,55,65)(H,56,71)(H,57,68)(H,58,66)(H,59,69)(H,60,70) |
| InChI Key | VREBHIIBSKFJFH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H72N10O13 |
| Molecular Weight | 1045.20 g/mol |
| Exact Mass | 1044.52803239 g/mol |
| Topological Polar Surface Area (TPSA) | 341.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
![2D Structure of N-[2-[[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide](https://plantaedb.com/storage/docs/compounds/2023/11/6a10ff40-85c8-11ee-a442-bd108eecea7c.jpg "2D Structure of N-[2-[[1-[[15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-(1H-indol-3-ylmethyl)-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4743 | 47.43% |
| Caco-2 | - | 0.8704 | 87.04% |
| Blood Brain Barrier | - | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.3926 | 39.26% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8171 | 81.71% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9349 | 93.49% |
| P-glycoprotein inhibitior | + | 0.7455 | 74.55% |
| P-glycoprotein substrate | + | 0.8792 | 87.92% |
| CYP3A4 substrate | + | 0.7447 | 74.47% |
| CYP2C9 substrate | - | 0.8122 | 81.22% |
| CYP2D6 substrate | - | 0.8330 | 83.30% |
| CYP3A4 inhibition | - | 0.6215 | 62.15% |
| CYP2C9 inhibition | - | 0.8124 | 81.24% |
| CYP2C19 inhibition | - | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.9013 | 90.13% |
| CYP1A2 inhibition | - | 0.9338 | 93.38% |
| CYP2C8 inhibition | + | 0.7357 | 73.57% |
| CYP inhibitory promiscuity | - | 0.9217 | 92.17% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6132 | 61.32% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9009 | 90.09% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9299 | 92.99% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3612 | 36.12% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5521 | 55.21% |
| skin sensitisation | - | 0.8858 | 88.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8533 | 85.33% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.6599 | 65.99% |
| Thyroid receptor binding | + | 0.6008 | 60.08% |
| Glucocorticoid receptor binding | + | 0.5611 | 56.11% |
| Aromatase binding | + | 0.6448 | 64.48% |
| PPAR gamma | + | 0.7863 | 78.63% |
| Honey bee toxicity | - | 0.6963 | 69.63% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8601 | 86.01% |
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 | 99.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.85% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.36% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.09% | 97.64% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.87% | 88.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.36% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.26% | 90.08% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.10% | 96.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.59% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.50% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.13% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.48% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 93.27% | 98.57% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.10% | 83.82% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 92.78% | 94.66% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.22% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.40% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.41% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.01% | 96.47% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 89.51% | 96.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.28% | 97.29% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.02% | 88.56% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.00% | 91.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.51% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.85% | 95.89% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.18% | 92.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 85.95% | 92.12% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.50% | 92.62% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 84.14% | 92.32% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.97% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.94% | 100.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.85% | 82.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.49% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 82.02% | 96.61% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.97% | 95.83% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.65% | 85.94% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.17% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.66% | 97.14% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.50% | 96.37% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.38% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.30% | 97.79% |
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 | 85144280 |
| LOTUS | LTS0033326 |
| wikiData | Q105005082 |