2-Amino-5-[[1-[6-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
| Internal ID | 967b26ac-de6f-4cb8-aec5-cfe98be961fc |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 2-amino-5-[[1-[6-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | C1CCNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(CCCN(C=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCN=C(N2)C(CC3=CC=C(C=C3)O)NC(=O)CCC(C(=O)O)N)CCCN(C=O)O)CO |
| SMILES (Isomeric) | C1CCNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(CCCN(C=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCN=C(N2)C(CC3=CC=C(C=C3)O)NC(=O)CCC(C(=O)O)N)CCCN(C=O)O)CO |
| InChI | InChI=1S/C50H79N15O18/c51-18-3-1-7-32(59-49(79)39(26-67)63-48(78)36-17-20-53-42(58-36)37(23-29-11-13-30(70)14-12-29)57-40(71)16-15-31(52)50(80)81)43(73)55-24-41(72)56-33(9-5-21-64(82)27-68)45(75)60-34-8-2-4-19-54-44(74)38(25-66)62-47(77)35(61-46(34)76)10-6-22-65(83)28-69/h11-14,27-28,31-39,66-67,70,82-83H,1-10,15-26,51-52H2,(H,53,58)(H,54,74)(H,55,73)(H,56,72)(H,57,71)(H,59,79)(H,60,75)(H,61,76)(H,62,77)(H,63,78)(H,80,81) |
| InChI Key | JHAPBOBHPCBSFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H79N15O18 |
| Molecular Weight | 1178.30 g/mol |
| Exact Mass | 1177.57275073 g/mol |
| Topological Polar Surface Area (TPSA) | 517.00 Ų |
| XlogP | -8.10 |
| Atomic LogP (AlogP) | -6.93 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
![2D Structure of 2-Amino-5-[[1-[6-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2badf110-8480-11ee-891b-73bc8865053b.jpg "2D Structure of 2-Amino-5-[[1-[6-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5646 | 56.46% |
| Caco-2 | - | 0.8616 | 86.16% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.4701 | 47.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8308 | 83.08% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9558 | 95.58% |
| P-glycoprotein inhibitior | + | 0.7423 | 74.23% |
| P-glycoprotein substrate | + | 0.8541 | 85.41% |
| CYP3A4 substrate | + | 0.7454 | 74.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8027 | 80.27% |
| CYP3A4 inhibition | - | 0.6416 | 64.16% |
| CYP2C9 inhibition | - | 0.8394 | 83.94% |
| CYP2C19 inhibition | - | 0.7851 | 78.51% |
| CYP2D6 inhibition | - | 0.8555 | 85.55% |
| CYP1A2 inhibition | - | 0.8124 | 81.24% |
| CYP2C8 inhibition | + | 0.8006 | 80.06% |
| CYP inhibitory promiscuity | - | 0.8935 | 89.35% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5352 | 53.52% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7488 | 74.88% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6888 | 68.88% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6485 | 64.85% |
| skin sensitisation | - | 0.8307 | 83.07% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7568 | 75.68% |
| Acute Oral Toxicity (c) | III | 0.5804 | 58.04% |
| Estrogen receptor binding | + | 0.7096 | 70.96% |
| Androgen receptor binding | + | 0.7305 | 73.05% |
| Thyroid receptor binding | + | 0.6243 | 62.43% |
| Glucocorticoid receptor binding | + | 0.6494 | 64.94% |
| Aromatase binding | + | 0.6716 | 67.16% |
| PPAR gamma | + | 0.7042 | 70.42% |
| Honey bee toxicity | - | 0.6724 | 67.24% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.6576 | 65.76% |
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 |
|---|---|---|---|---|
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.94% | 93.10% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.85% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 98.93% | 97.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 98.57% | 90.20% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.56% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.91% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.64% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.32% | 91.11% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.13% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.88% | 97.93% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.66% | 98.05% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 96.48% | 94.45% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 96.04% | 96.67% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.94% | 100.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 95.51% | 82.86% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.46% | 93.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.28% | 95.38% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.79% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.37% | 90.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 93.05% | 98.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 92.86% | 96.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.74% | 88.42% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.55% | 96.90% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 92.23% | 95.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.05% | 88.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 91.60% | 98.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.59% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.66% | 96.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.77% | 95.50% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 89.69% | 88.10% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 89.49% | 94.55% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.69% | 95.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 88.08% | 98.24% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 87.92% | 97.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.85% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 87.85% | 96.01% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.64% | 100.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.59% | 97.64% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 87.51% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 87.07% | 92.32% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.69% | 93.56% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 86.42% | 96.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.91% | 93.18% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.79% | 99.15% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.80% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.76% | 96.61% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.68% | 95.83% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.32% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.30% | 95.89% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.27% | 89.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.62% | 97.14% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 82.57% | 96.21% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.51% | 80.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 82.44% | 85.00% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 81.99% | 98.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.92% | 89.67% |
| CHEMBL4296013 | Q5VWK5 | Interleukin-23 receptor | 81.56% | 88.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.03% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.47% | 89.50% |
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 | 152771966 |
| LOTUS | LTS0003351 |
| wikiData | Q105127821 |