(4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid
| Internal ID | 27dffcee-ffac-47e1-899d-65290a3430e7 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C65H96N16O17S/c1-9-35(7)52-64(98)78-43(26-37-17-12-11-13-18-37)58(92)75-44(27-38-30-68-32-70-38)59(93)77-46(29-50(85)86)61(95)76-45(28-48(67)82)60(94)72-39(54(88)71-40(20-16-23-66)55(89)81-52)19-14-15-24-69-63(97)51(34(5)6)80-56(90)41(21-22-49(83)84)73-57(91)42(25-33(3)4)74-62(96)47-31-99-65(79-47)53(87)36(8)10-2/h11-13,17-18,30-36,39-46,51-52H,9-10,14-16,19-29,66H2,1-8H3,(H2,67,82)(H,68,70)(H,69,97)(H,71,88)(H,72,94)(H,73,91)(H,74,96)(H,75,92)(H,76,95)(H,77,93)(H,78,98)(H,80,90)(H,81,89)(H,83,84)(H,85,86)/t35-,36-,39-,40+,41+,42-,43+,44-,45-,46+,51-,52-/m0/s1 |
| InChI Key | RDTSDCZQDVWCFB-XMMRDIHPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C65H96N16O17S |
| Molecular Weight | 1405.60 g/mol |
| Exact Mass | 1404.68600683 g/mol |
| Topological Polar Surface Area (TPSA) | 551.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -0.96 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
![2D Structure of (4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ea77c1d0-87a8-11ee-b84c-7f07eea1376b.jpg "2D Structure of (4R)-5-[[(2S)-1-[4-[(2S,5R,8S,11R,14S,17R,20S)-20-(2-amino-2-oxoethyl)-5-(3-aminopropyl)-11-benzyl-8-[(2S)-butan-2-yl]-17-(carboxymethyl)-14-(1H-imidazol-5-ylmethyl)-3,6,9,12,15,18,21-heptaoxo-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]butylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-[[2-[(2S)-2-methylbutanoyl]-1,3-thiazole-4-carbonyl]amino]pentanoyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6767 | 67.67% |
| Caco-2 | - | 0.8671 | 86.71% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5328 | 53.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8401 | 84.01% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9821 | 98.21% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8966 | 89.66% |
| CYP3A4 substrate | + | 0.7366 | 73.66% |
| CYP2C9 substrate | + | 0.5862 | 58.62% |
| CYP2D6 substrate | - | 0.8508 | 85.08% |
| CYP3A4 inhibition | - | 0.8632 | 86.32% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.7928 | 79.28% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.8557 | 85.57% |
| CYP2C8 inhibition | + | 0.8093 | 80.93% |
| CYP inhibitory promiscuity | - | 0.8133 | 81.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6028 | 60.28% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.7795 | 77.95% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7051 | 70.51% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9262 | 92.62% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6420 | 64.20% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | - | 0.4817 | 48.17% |
| Androgen receptor binding | + | 0.7377 | 73.77% |
| Thyroid receptor binding | + | 0.7496 | 74.96% |
| Glucocorticoid receptor binding | + | 0.8164 | 81.64% |
| Aromatase binding | + | 0.7895 | 78.95% |
| PPAR gamma | + | 0.7435 | 74.35% |
| Honey bee toxicity | - | 0.6696 | 66.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7097 | 70.97% |
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 | 99.87% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.17% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.06% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.09% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.46% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.05% | 98.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.84% | 88.42% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.39% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.34% | 93.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 95.64% | 96.90% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 95.20% | 88.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.15% | 99.17% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 94.86% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.46% | 90.20% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.11% | 94.64% |
| CHEMBL1801 | P00747 | Plasminogen | 92.84% | 92.44% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 92.43% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.32% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 91.91% | 89.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.35% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.00% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.76% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.71% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.51% | 96.61% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 90.48% | 95.20% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.48% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.76% | 96.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.22% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.96% | 98.59% |
| CHEMBL3776 | Q14790 | Caspase-8 | 87.41% | 97.06% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.21% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.54% | 90.71% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.22% | 98.05% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.92% | 98.94% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.04% | 93.04% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.17% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.05% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.70% | 95.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.30% | 94.75% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.29% | 82.86% |
| CHEMBL1628481 | P35414 | Apelin receptor | 83.23% | 97.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.27% | 95.71% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 81.64% | 93.85% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.56% | 97.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.12% | 82.38% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.05% | 97.43% |
| CHEMBL5028 | O14672 | ADAM10 | 80.73% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.64% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.28% | 97.09% |
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 | 10034453 |
| LOTUS | LTS0110618 |
| wikiData | Q77504754 |