(2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
| Internal ID | 68a1abfe-57fa-40da-8501-420453dce5a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H64N8O9/c1-8-27(6)38(44(60)61)52-45(62)50-33-16-12-13-19-46-39(55)34(21-28-14-10-9-11-15-28)48-41(57)36(22-29-24-47-32-18-17-30(54)23-31(29)32)53(7)43(59)35(20-25(2)3)49-42(58)37(26(4)5)51-40(33)56/h9-11,14-15,17-18,23-27,33-38,47,54H,8,12-13,16,19-22H2,1-7H3,(H,46,55)(H,48,57)(H,49,58)(H,51,56)(H,60,61)(H2,50,52,62)/t27-,33+,34+,35+,36+,37-,38+/m1/s1 |
| InChI Key | LBEAIJKBGKZKLR-DDYUMTONSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H64N8O9 |
| Molecular Weight | 861.00 g/mol |
| Exact Mass | 860.47962565 g/mol |
| Topological Polar Surface Area (TPSA) | 251.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/18077c50-85e6-11ee-9353-49c9fe847603.jpg "2D Structure of (2S,3R)-2-[[(3S,6S,9S,12R,15S)-3-benzyl-6-[(5-hydroxy-1H-indol-3-yl)methyl]-7-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9331 | 93.31% |
| Caco-2 | - | 0.8803 | 88.03% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4629 | 46.29% |
| OATP2B1 inhibitior | - | 0.5713 | 57.13% |
| OATP1B1 inhibitior | + | 0.8297 | 82.97% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9604 | 96.04% |
| P-glycoprotein inhibitior | + | 0.7522 | 75.22% |
| P-glycoprotein substrate | + | 0.8718 | 87.18% |
| CYP3A4 substrate | + | 0.7289 | 72.89% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | + | 0.6208 | 62.08% |
| CYP2C9 inhibition | - | 0.5876 | 58.76% |
| CYP2C19 inhibition | - | 0.6778 | 67.78% |
| CYP2D6 inhibition | - | 0.8634 | 86.34% |
| CYP1A2 inhibition | - | 0.9057 | 90.57% |
| CYP2C8 inhibition | + | 0.7105 | 71.05% |
| CYP inhibitory promiscuity | - | 0.5357 | 53.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6530 | 65.30% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9137 | 91.37% |
| Skin irritation | - | 0.7915 | 79.15% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4253 | 42.53% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5522 | 55.22% |
| skin sensitisation | - | 0.8831 | 88.31% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8796 | 87.96% |
| Acute Oral Toxicity (c) | III | 0.6395 | 63.95% |
| Estrogen receptor binding | + | 0.8256 | 82.56% |
| Androgen receptor binding | + | 0.6817 | 68.17% |
| Thyroid receptor binding | + | 0.6033 | 60.33% |
| Glucocorticoid receptor binding | + | 0.5534 | 55.34% |
| Aromatase binding | + | 0.6163 | 61.63% |
| PPAR gamma | + | 0.7831 | 78.31% |
| Honey bee toxicity | - | 0.7651 | 76.51% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9814 | 98.14% |
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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.55% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.29% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.59% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 94.16% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.69% | 97.64% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 92.16% | 90.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.77% | 89.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 91.62% | 88.42% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.29% | 95.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.00% | 98.75% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 90.90% | 92.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.54% | 98.57% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.43% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.77% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.52% | 98.59% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 89.36% | 99.18% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.28% | 88.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.77% | 94.62% |
| CHEMBL268 | P43235 | Cathepsin K | 88.76% | 96.85% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.37% | 93.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.65% | 91.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.10% | 95.56% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.77% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.58% | 94.75% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.03% | 89.67% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 84.71% | 89.50% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 84.52% | 90.93% |
| CHEMBL204 | P00734 | Thrombin | 83.43% | 96.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.21% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.91% | 93.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.94% | 99.23% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 81.53% | 88.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.19% | 89.62% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.08% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.25% | 97.23% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.11% | 95.00% |
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 | 10724281 |
| LOTUS | LTS0255194 |
| wikiData | Q105149206 |