2-[6-(3-amino-3-oxopropyl)-9-[[2-[[2-[[2-[[2-[[2-[[1-[3-(4-bromophenyl)-2-(2-formamidopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid
| Internal ID | 85a963a5-9529-4468-9d42-1ad05566720d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[6-(3-amino-3-oxopropyl)-9-[[2-[[2-[[2-[[2-[[2-[[1-[3-(4-bromophenyl)-2-(2-formamidopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C74H107BrN18O21S/c1-11-74(8,9)59(90-67(105)56(37(2)3)87-66(104)53-21-15-29-92(53)69(107)48(84-60(98)39(6)81-36-94)31-41-22-24-43(75)25-23-41)68(106)83-47(32-42-34-80-45-18-13-12-17-44(42)45)62(100)82-46(19-14-28-79-73(77)78)61(99)86-50(35-115(111,112)113)63(101)89-58-40(7)114-72(110)49(33-55(96)97)85-65(103)52-20-16-30-93(52)71(109)57(38(4)5)88-64(102)51(26-27-54(76)95)91(10)70(58)108/h12-13,17-18,22-25,34,36-40,46-53,56-59,80H,11,14-16,19-21,26-33,35H2,1-10H3,(H2,76,95)(H,81,94)(H,82,100)(H,83,106)(H,84,98)(H,85,103)(H,86,99)(H,87,104)(H,88,102)(H,89,101)(H,90,105)(H,96,97)(H4,77,78,79)(H,111,112,113) |
| InChI Key | YNHITCSQSRKQHK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C74H107BrN18O21S |
| Molecular Weight | 1696.70 g/mol |
| Exact Mass | 1694.67623 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -2.60 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
![2D Structure of 2-[6-(3-amino-3-oxopropyl)-9-[[2-[[2-[[2-[[2-[[2-[[1-[3-(4-bromophenyl)-2-(2-formamidopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ceb5d990-80b3-11ee-9d49-a7d02fc3cd54.jpg "2D Structure of 2-[6-(3-amino-3-oxopropyl)-9-[[2-[[2-[[2-[[2-[[2-[[1-[3-(4-bromophenyl)-2-(2-formamidopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8308 | 83.08% |
| Caco-2 | - | 0.8639 | 86.39% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8001 | 80.01% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9657 | 96.57% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8727 | 87.27% |
| CYP3A4 substrate | + | 0.7664 | 76.64% |
| CYP2C9 substrate | + | 0.5974 | 59.74% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6448 | 64.48% |
| CYP2C9 inhibition | - | 0.6963 | 69.63% |
| CYP2C19 inhibition | - | 0.6529 | 65.29% |
| CYP2D6 inhibition | - | 0.8477 | 84.77% |
| CYP1A2 inhibition | - | 0.6999 | 69.99% |
| CYP2C8 inhibition | + | 0.8571 | 85.71% |
| CYP inhibitory promiscuity | - | 0.8364 | 83.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7097 | 70.97% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7991 | 79.91% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | - | 0.5473 | 54.73% |
| Androgen receptor binding | + | 0.7301 | 73.01% |
| Thyroid receptor binding | + | 0.8141 | 81.41% |
| Glucocorticoid receptor binding | + | 0.8455 | 84.55% |
| Aromatase binding | + | 0.8252 | 82.52% |
| PPAR gamma | + | 0.7864 | 78.64% |
| Honey bee toxicity | - | 0.6076 | 60.76% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.96% | 96.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.92% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.66% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.66% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.48% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.30% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.16% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.15% | 95.56% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 99.13% | 92.12% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 99.09% | 96.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.50% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.23% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.63% | 82.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.54% | 88.42% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 97.30% | 99.52% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.98% | 95.92% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.39% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.15% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.90% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.51% | 96.47% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 95.08% | 97.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.90% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.80% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.25% | 93.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 94.19% | 98.24% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.02% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 93.71% | 91.81% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 93.47% | 92.22% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.46% | 94.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.06% | 100.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.06% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.61% | 96.90% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.80% | 92.97% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.69% | 93.56% |
| CHEMBL4801 | P29466 | Caspase-1 | 91.47% | 96.85% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.23% | 96.67% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.22% | 100.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.20% | 95.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.45% | 99.17% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.36% | 97.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.18% | 99.23% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 89.50% | 88.10% |
| CHEMBL5028 | O14672 | ADAM10 | 89.19% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.06% | 98.75% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.05% | 95.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.74% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.08% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.31% | 94.45% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.79% | 95.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.35% | 100.00% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.58% | 98.44% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.28% | 97.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.88% | 96.38% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.63% | 98.05% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.29% | 96.25% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.27% | 97.29% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.83% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.56% | 99.18% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.08% | 95.52% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.96% | 82.50% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.71% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.35% | 97.25% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.20% | 95.62% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 82.11% | 96.67% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.92% | 95.71% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.57% | 97.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.10% | 95.48% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.12% | 96.11% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.11% | 92.86% |
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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| PubChem | 162819957 |
| LOTUS | LTS0012897 |
| wikiData | Q105350937 |