(2S,3S)-N-[(2S)-1-[[(2S,6S,9S,15S,21S,24Z)-21-[(2-bromo-6-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxobutan-2-yl]-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-methylpentanamide
| Internal ID | 5f15bb55-312d-42d5-8718-3b0cae2edc22 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (2S,3S)-N-[(2S)-1-[[(2S,6S,9S,15S,21S,24Z)-21-[(2-bromo-6-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxobutan-2-yl]-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-methylpentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H73BrN10O12/c1-9-27(6)41(62-49(72)42(66)28(7)10-2)48(71)59-34(11-3)46(69)60-35-14-12-20-54-45(68)38(24-33-32-18-17-31(64)23-36(32)58-44(33)53)57-40(65)19-16-30-25-75-51(56-30)29(8)55-50(73)43(67)37(22-26(4)5)61-47(70)39-15-13-21-63(39)52(35)74/h16-19,23,25-29,34-35,37-39,41-42,58,64,66H,9-15,20-22,24H2,1-8H3,(H,54,68)(H,55,73)(H,57,65)(H,59,71)(H,60,69)(H,61,70)(H,62,72)/b19-16-/t27-,28?,29-,34-,35-,37-,38-,39-,41-,42?/m0/s1 |
| InChI Key | DLWSALPDNMRYCO-ZBYMUSRZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C52H73BrN10O12 |
| Molecular Weight | 1110.10 g/mol |
| Exact Mass | 1108.45928 g/mol |
| Topological Polar Surface Area (TPSA) | 323.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 2.86 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of (2S,3S)-N-[(2S)-1-[[(2S,6S,9S,15S,21S,24Z)-21-[(2-bromo-6-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxobutan-2-yl]-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-methylpentanamide](https://plantaedb.com/storage/docs/compounds/2023/11/53b46cd0-8587-11ee-833e-393bf9188080.jpg "2D Structure of (2S,3S)-N-[(2S)-1-[[(2S,6S,9S,15S,21S,24Z)-21-[(2-bromo-6-hydroxy-1H-indol-3-yl)methyl]-2-methyl-6-(2-methylpropyl)-4,5,8,14,20,23-hexaoxo-28-oxa-3,7,13,19,22,29-hexazatricyclo[24.2.1.09,13]nonacosa-1(29),24,26-trien-15-yl]amino]-1-oxobutan-2-yl]-2-[(2-hydroxy-3-methylpentanoyl)amino]-3-methylpentanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9373 | 93.73% |
| Caco-2 | - | 0.8649 | 86.49% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.3745 | 37.45% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.7980 | 79.80% |
| OATP1B3 inhibitior | + | 0.9280 | 92.80% |
| MATE1 inhibitior | - | 0.8055 | 80.55% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.7461 | 74.61% |
| P-glycoprotein substrate | + | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.7437 | 74.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8642 | 86.42% |
| CYP3A4 inhibition | + | 0.5222 | 52.22% |
| CYP2C9 inhibition | - | 0.6425 | 64.25% |
| CYP2C19 inhibition | - | 0.6140 | 61.40% |
| CYP2D6 inhibition | - | 0.8029 | 80.29% |
| CYP1A2 inhibition | - | 0.7909 | 79.09% |
| CYP2C8 inhibition | + | 0.8282 | 82.82% |
| CYP inhibitory promiscuity | + | 0.5911 | 59.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7822 | 78.22% |
| Carcinogenicity (trinary) | Non-required | 0.5638 | 56.38% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8996 | 89.96% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6448 | 64.48% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5147 | 51.47% |
| skin sensitisation | - | 0.8540 | 85.40% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7273 | 72.73% |
| Acute Oral Toxicity (c) | III | 0.6026 | 60.26% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | + | 0.7319 | 73.19% |
| Thyroid receptor binding | + | 0.6353 | 63.53% |
| Glucocorticoid receptor binding | + | 0.6747 | 67.47% |
| Aromatase binding | + | 0.6822 | 68.22% |
| PPAR gamma | + | 0.7871 | 78.71% |
| Honey bee toxicity | - | 0.6884 | 68.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 99.93% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.73% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.07% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.91% | 92.97% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.53% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.57% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 95.91% | 95.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.44% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.38% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.06% | 99.23% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 94.21% | 95.56% |
| CHEMBL204 | P00734 | Thrombin | 93.96% | 96.01% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.77% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.25% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.78% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.20% | 98.59% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 92.06% | 96.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.98% | 99.17% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 91.59% | 88.56% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 91.38% | 94.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.16% | 93.31% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.07% | 96.21% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 89.95% | 97.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.86% | 99.15% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 89.77% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.46% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.24% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.55% | 94.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.91% | 98.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.68% | 100.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.57% | 80.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.68% | 95.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.19% | 96.90% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.12% | 98.75% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.94% | 85.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.91% | 97.00% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 83.65% | 95.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.44% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.29% | 86.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.00% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.67% | 96.61% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.75% | 96.39% |
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 | 132535873 |
| LOTUS | LTS0171855 |
| wikiData | Q104403280 |