(2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
| Internal ID | f90f8633-a7fe-4c55-8009-968d38f6df84 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H68N10O10/c1-6-26(3)36-40(60)50-33(22-17-28-13-18-30(56)19-14-28)42(62)55(5)37(27(4)7-2)41(61)51-35(25-29-15-20-31(57)21-16-29)38(58)48-23-9-8-11-32(39(59)54-36)52-45(65)53-34(43(63)64)12-10-24-49-44(46)47/h13-16,18-21,26-27,32-37,56-57H,6-12,17,22-25H2,1-5H3,(H,48,58)(H,50,60)(H,51,61)(H,54,59)(H,63,64)(H4,46,47,49)(H2,52,53,65)/t26-,27+,32+,33-,34-,35-,36-,37-/m0/s1 |
| InChI Key | LVQQRSDHGCDCHE-FGUDUBBUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H68N10O10 |
| Molecular Weight | 909.10 g/mol |
| Exact Mass | 908.51198840 g/mol |
| Topological Polar Surface Area (TPSA) | 320.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3ddb4380-83e9-11ee-80cc-51f2c6bf24a2.jpg "2D Structure of (2S)-2-[[(3S,6S,9S,12S,15R)-12-[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-9-[2-(4-hydroxyphenyl)ethyl]-3-[(4-hydroxyphenyl)methyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5568 | 55.68% |
| Caco-2 | - | 0.8689 | 86.89% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5362 | 53.62% |
| OATP2B1 inhibitior | - | 0.7104 | 71.04% |
| OATP1B1 inhibitior | + | 0.8320 | 83.20% |
| OATP1B3 inhibitior | + | 0.9352 | 93.52% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | + | 0.7470 | 74.70% |
| P-glycoprotein substrate | + | 0.8784 | 87.84% |
| CYP3A4 substrate | + | 0.7224 | 72.24% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.8418 | 84.18% |
| CYP3A4 inhibition | - | 0.5815 | 58.15% |
| CYP2C9 inhibition | - | 0.7549 | 75.49% |
| CYP2C19 inhibition | - | 0.7876 | 78.76% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | - | 0.8895 | 88.95% |
| CYP2C8 inhibition | + | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.9714 | 97.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6131 | 61.31% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.7693 | 76.93% |
| Skin corrosion | - | 0.9290 | 92.90% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6436 | 64.36% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5288 | 52.88% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7037 | 70.37% |
| Acute Oral Toxicity (c) | III | 0.6258 | 62.58% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | + | 0.7206 | 72.06% |
| Thyroid receptor binding | + | 0.5679 | 56.79% |
| Glucocorticoid receptor binding | + | 0.5597 | 55.97% |
| Aromatase binding | + | 0.6257 | 62.57% |
| PPAR gamma | + | 0.7640 | 76.40% |
| Honey bee toxicity | - | 0.7710 | 77.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9004 | 90.04% |
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 | 99.84% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.43% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.31% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.32% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.66% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.50% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 94.83% | 99.35% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 93.98% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.82% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.73% | 93.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.85% | 83.82% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.12% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.02% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.83% | 99.17% |
| CHEMBL204 | P00734 | Thrombin | 90.50% | 96.01% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 90.03% | 88.10% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.60% | 93.67% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.34% | 96.67% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 87.58% | 88.33% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 87.56% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.45% | 86.33% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 87.16% | 92.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.73% | 100.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.93% | 97.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.79% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 85.61% | 95.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.42% | 98.59% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.38% | 88.42% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 84.07% | 96.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.79% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.20% | 97.23% |
| CHEMBL268 | P43235 | Cathepsin K | 81.39% | 96.85% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.27% | 95.38% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.20% | 82.86% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.57% | 96.37% |
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 | 162870296 |
| LOTUS | LTS0234373 |
| wikiData | Q105157999 |