2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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 | 82e3a3b2-c102-455b-841a-862d30825657 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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/C75H109BrN18O21S/c1-11-75(8,9)60(91-64(102)48(31-38(2)3)84-67(105)54-20-15-29-93(54)70(108)50(86-61(99)40(6)82-37-95)32-42-22-24-44(76)25-23-42)69(107)85-49(33-43-35-81-46-18-13-12-17-45(43)46)63(101)83-47(19-14-28-80-74(78)79)62(100)88-52(36-116(112,113)114)65(103)90-59-41(7)115-73(111)51(34-57(97)98)87-68(106)55-21-16-30-94(55)72(110)58(39(4)5)89-66(104)53(26-27-56(77)96)92(10)71(59)109/h12-13,17-18,22-25,35,37-41,47-55,58-60,81H,11,14-16,19-21,26-34,36H2,1-10H3,(H2,77,96)(H,82,95)(H,83,101)(H,84,105)(H,85,107)(H,86,99)(H,87,106)(H,88,100)(H,89,104)(H,90,103)(H,91,102)(H,97,98)(H4,78,79,80)(H,112,113,114)/t40-,41-,47+,48-,49-,50+,51-,52-,53+,54+,55+,58-,59+,60-/m1/s1 |
| InChI Key | OLCQVEPKUJTFHC-WZKYNNEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C75H109BrN18O21S |
| Molecular Weight | 1710.70 g/mol |
| Exact Mass | 1708.69188 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.21 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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/for-d-ala-phe4-br-pro-d-leu-glyunk-d-trp-arg-d-cyso3h-thr1-nmegln-d-val-pro-d-asp-1.jpg "2D Structure of 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]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 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8009 | 80.09% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9661 | 96.61% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8749 | 87.49% |
| CYP3A4 substrate | + | 0.7676 | 76.76% |
| 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 | + | 0.8604 | 86.04% |
| 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 | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8658 | 86.58% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | - | 0.5576 | 55.76% |
| Androgen receptor binding | + | 0.7268 | 72.68% |
| Thyroid receptor binding | + | 0.8152 | 81.52% |
| Glucocorticoid receptor binding | + | 0.8471 | 84.71% |
| Aromatase binding | + | 0.8273 | 82.73% |
| PPAR gamma | + | 0.7818 | 78.18% |
| Honey bee toxicity | - | 0.6046 | 60.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.98% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.95% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.93% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.76% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.47% | 98.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.37% | 90.08% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 99.31% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.24% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.78% | 95.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 98.58% | 92.12% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 98.18% | 90.93% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.14% | 94.66% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 98.10% | 88.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.88% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.67% | 91.11% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.92% | 99.23% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 96.67% | 97.31% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 96.67% | 91.81% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.57% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.51% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 96.37% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.86% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.81% | 95.89% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 95.42% | 99.52% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.24% | 98.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.15% | 100.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.56% | 88.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.27% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.74% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.73% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.59% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.40% | 96.90% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 92.95% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.91% | 93.00% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 92.81% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.10% | 97.14% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.93% | 96.67% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 91.60% | 98.44% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.43% | 92.97% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.33% | 100.00% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.82% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.77% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.93% | 89.63% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 89.76% | 100.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 89.22% | 88.10% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.02% | 97.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 88.97% | 95.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.88% | 99.23% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.86% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 88.84% | 97.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 88.55% | 95.52% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.52% | 95.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.38% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.16% | 93.03% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.63% | 97.25% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.26% | 94.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.44% | 89.62% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.76% | 95.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.36% | 96.38% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 84.36% | 97.29% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.03% | 99.18% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.76% | 91.19% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.46% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.41% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.10% | 96.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 82.37% | 95.48% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.04% | 92.38% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.85% | 96.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.60% | 97.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.58% | 92.86% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 81.38% | 96.25% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.32% | 96.37% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.26% | 82.50% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.25% | 92.32% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.04% | 94.45% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163105384 |
| LOTUS | LTS0095314 |
| wikiData | Q105193913 |