(2R)-3-[[6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-12-[(4-bromophenyl)methyl]-9-(1-hydroxyethyl)-7,16,19-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid
| Internal ID | 461df5a7-96f6-4969-b9a7-ba0b40948385 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R)-3-[[6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-12-[(4-bromophenyl)methyl]-9-(1-hydroxyethyl)-7,16,19-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C80H124Br2N20O16S/c1-11-80(7,8)70(99-75(111)66-19-15-32-102(66)78(114)62(95-71(107)47(4)92-45-103)35-51-22-26-54(82)27-23-51)77(113)98-69(46(2)3)76(112)94-61(36-52-38-90-59-17-13-12-16-58(52)59)73(109)93-60(18-14-30-88-79(85)86)72(108)97-65(44-119(115,116)117)74(110)96-64-43-100(9)56(28-29-67(83)105)41-89-55(34-50-20-24-53(81)25-21-50)39-91-63(48(5)104)42-101(10)57(37-68(84)106)40-87-31-33-118-49(64)6/h12-13,16-17,20-27,38,45-49,55-57,60-66,69-70,87,89-91,104H,11,14-15,18-19,28-37,39-44H2,1-10H3,(H2,83,105)(H2,84,106)(H,92,103)(H,93,109)(H,94,112)(H,95,107)(H,96,110)(H,97,108)(H,98,113)(H,99,111)(H4,85,86,88)(H,115,116,117)/t47-,48?,49?,55?,56?,57?,60-,61-,62-,63?,64?,65-,66-,69-,70+/m0/s1 |
| InChI Key | LTDGOWOVLPGYRM-JSSNSWOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H124Br2N20O16S |
| Molecular Weight | 1813.80 g/mol |
| Exact Mass | 1812.75711 g/mol |
| Topological Polar Surface Area (TPSA) | 554.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -0.68 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
![2D Structure of (2R)-3-[[6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-12-[(4-bromophenyl)methyl]-9-(1-hydroxyethyl)-7,16,19-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid](https://plantaedb.com/storage/docs/compounds/2023/11/for-ala-phe4-br-pro-glyunk-val-trp-arg-cyso3h-unk.jpg "2D Structure of (2R)-3-[[6-(2-amino-2-oxoethyl)-15-(3-amino-3-oxopropyl)-12-[(4-bromophenyl)methyl]-9-(1-hydroxyethyl)-7,16,19-trimethyl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2S)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylpentanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-oxopropane-1-sulfonic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9076 | 90.76% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8038 | 80.38% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.7009 | 70.09% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9734 | 97.34% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8728 | 87.28% |
| CYP3A4 substrate | + | 0.7680 | 76.80% |
| CYP2C9 substrate | - | 0.7845 | 78.45% |
| CYP2D6 substrate | - | 0.7738 | 77.38% |
| CYP3A4 inhibition | + | 0.6819 | 68.19% |
| CYP2C9 inhibition | - | 0.6819 | 68.19% |
| CYP2C19 inhibition | - | 0.6481 | 64.81% |
| CYP2D6 inhibition | - | 0.8355 | 83.55% |
| CYP1A2 inhibition | - | 0.6816 | 68.16% |
| CYP2C8 inhibition | + | 0.8615 | 86.15% |
| CYP inhibitory promiscuity | - | 0.8107 | 81.07% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9754 | 97.54% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7560 | 75.60% |
| Skin corrosion | - | 0.9083 | 90.83% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7131 | 71.31% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5600 | 56.00% |
| skin sensitisation | - | 0.8219 | 82.19% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9600 | 96.00% |
| Acute Oral Toxicity (c) | III | 0.5638 | 56.38% |
| Estrogen receptor binding | - | 0.5630 | 56.30% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.8198 | 81.98% |
| Glucocorticoid receptor binding | + | 0.8526 | 85.26% |
| Aromatase binding | + | 0.8265 | 82.65% |
| PPAR gamma | + | 0.7873 | 78.73% |
| Honey bee toxicity | - | 0.6051 | 60.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9771 | 97.71% |
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 | 99.91% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.61% | 98.33% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.55% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.51% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 99.16% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 99.10% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.92% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.73% | 85.31% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 98.44% | 95.52% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 98.27% | 99.52% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.81% | 92.12% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 97.80% | 91.81% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.54% | 97.25% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.98% | 98.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.84% | 88.42% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.22% | 93.10% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.91% | 94.66% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.81% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.47% | 90.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.27% | 95.89% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.02% | 96.67% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.99% | 96.85% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.79% | 93.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.21% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 94.10% | 96.25% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 93.93% | 92.22% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 93.23% | 95.34% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 92.90% | 99.18% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 92.44% | 92.88% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 92.43% | 97.56% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.23% | 95.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 92.15% | 92.86% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 92.13% | 97.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.98% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.43% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.05% | 96.47% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.00% | 97.23% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 90.92% | 98.89% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 90.72% | 92.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 90.55% | 95.71% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 90.14% | 96.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.11% | 93.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.10% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.03% | 98.75% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.80% | 82.38% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 89.14% | 97.50% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.67% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.36% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.19% | 95.00% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.17% | 95.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.94% | 98.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.71% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.66% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.45% | 88.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.39% | 97.31% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.28% | 98.59% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 86.01% | 99.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.86% | 93.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 85.83% | 96.06% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 84.72% | 95.17% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 84.42% | 88.10% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.41% | 94.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.17% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.08% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.00% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.35% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.24% | 89.63% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.52% | 94.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.46% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.26% | 93.03% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.13% | 82.50% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 81.97% | 90.95% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.47% | 95.88% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 81.30% | 96.69% |
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 | 102086573 |
| LOTUS | LTS0065322 |
| wikiData | Q105156891 |