2-[[6-[[2-[[2-[2-[(2-acetamido-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-23-(carboxymethyl)-13-hydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | d7f84f46-27c0-45e4-8683-6b6f4bb4a799 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[[6-[[2-[[2-[2-[(2-acetamido-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-23-(carboxymethyl)-13-hydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | CC(C(C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC1CCCCNC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=C(C=C3)O)CO)CC(=O)O)CC4=CNC5=CC=CC=C54)CCC(=O)OC)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)O)NC(=O)C)O |
| SMILES (Isomeric) | CC(C(C(=O)NC(C)C(=O)NC(C(C)O)C(=O)NC(CCCNC(=N)N)C(=O)NC1CCCCNC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC1=O)CC3=CC=C(C=C3)O)CO)CC(=O)O)CC4=CNC5=CC=CC=C54)CCC(=O)OC)C(=O)NC(CC6=CC=C(C=C6)O)C(=O)O)O)NC(=O)C)O |
| InChI | InChI=1S/C76H104N18O26/c1-36(82-70(113)58(37(2)96)83-39(4)98)62(105)92-59(38(3)97)71(114)86-48(15-10-28-80-76(77)78)63(106)84-47-14-8-9-27-79-73(116)61(104)60(72(115)90-53(75(118)119)31-41-19-23-44(100)24-20-41)93-65(108)49(25-26-57(103)120-5)85-66(109)50(32-42-34-81-46-13-7-6-12-45(42)46)87-67(110)51(33-56(101)102)88-68(111)54(35-95)91-69(112)55-16-11-29-94(55)74(117)52(89-64(47)107)30-40-17-21-43(99)22-18-40/h6-7,12-13,17-24,34,36-38,47-55,58-61,81,95-97,99-100,104H,8-11,14-16,25-33,35H2,1-5H3,(H,79,116)(H,82,113)(H,83,98)(H,84,106)(H,85,109)(H,86,114)(H,87,110)(H,88,111)(H,89,107)(H,90,115)(H,91,112)(H,92,105)(H,93,108)(H,101,102)(H,118,119)(H4,77,78,80) |
| InChI Key | BLPICGNXOFWGDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C76H104N18O26 |
| Molecular Weight | 1685.70 g/mol |
| Exact Mass | 1684.73691549 g/mol |
| Topological Polar Surface Area (TPSA) | 699.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -7.35 |
| H-Bond Acceptor | 25 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 30 |
| There are no found synonyms. |
![2D Structure of 2-[[6-[[2-[[2-[2-[(2-acetamido-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-23-(carboxymethyl)-13-hydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/5e971b40-846f-11ee-a700-e3e3107f7992.jpg "2D Structure of 2-[[6-[[2-[[2-[2-[(2-acetamido-3-hydroxybutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-23-(carboxymethyl)-13-hydroxy-26-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-20-(1H-indol-3-ylmethyl)-17-(3-methoxy-3-oxopropyl)-2,5,12,16,19,22,25,28-octaoxo-1,4,11,15,18,21,24,27-octazabicyclo[27.3.0]dotriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6636 | 66.36% |
| Caco-2 | - | 0.8615 | 86.15% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Nucleus | 0.5248 | 52.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8168 | 81.68% |
| OATP1B3 inhibitior | + | 0.9294 | 92.94% |
| MATE1 inhibitior | - | 0.8009 | 80.09% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9587 | 95.87% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8816 | 88.16% |
| CYP3A4 substrate | + | 0.7623 | 76.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8304 | 83.04% |
| CYP3A4 inhibition | - | 0.7631 | 76.31% |
| CYP2C9 inhibition | - | 0.8591 | 85.91% |
| CYP2C19 inhibition | - | 0.8720 | 87.20% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.8550 | 85.50% |
| CYP2C8 inhibition | + | 0.8367 | 83.67% |
| CYP inhibitory promiscuity | - | 0.8717 | 87.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5946 | 59.46% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7745 | 77.45% |
| Skin corrosion | - | 0.9316 | 93.16% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7370 | 73.70% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.6473 | 64.73% |
| skin sensitisation | - | 0.8557 | 85.57% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5117 | 51.17% |
| Acute Oral Toxicity (c) | III | 0.5627 | 56.27% |
| Estrogen receptor binding | - | 0.5491 | 54.91% |
| Androgen receptor binding | + | 0.6609 | 66.09% |
| Thyroid receptor binding | + | 0.8124 | 81.24% |
| Glucocorticoid receptor binding | + | 0.8481 | 84.81% |
| Aromatase binding | + | 0.8149 | 81.49% |
| PPAR gamma | + | 0.7891 | 78.91% |
| Honey bee toxicity | - | 0.6183 | 61.83% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7180 | 71.80% |
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 | 99.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.85% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.69% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.62% | 96.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.36% | 91.81% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.24% | 96.67% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.64% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 98.45% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.24% | 90.08% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 97.98% | 88.10% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 97.89% | 85.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.72% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.34% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.29% | 82.38% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 97.14% | 95.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.12% | 95.89% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.75% | 98.33% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.64% | 96.61% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 95.21% | 96.03% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.11% | 100.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 94.71% | 88.42% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.66% | 95.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.29% | 88.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 94.26% | 95.83% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.96% | 90.20% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.93% | 96.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 93.85% | 96.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.02% | 98.05% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 93.01% | 98.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.93% | 91.19% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 92.93% | 96.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.25% | 97.14% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 92.21% | 92.32% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 91.41% | 92.67% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.12% | 93.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.08% | 100.00% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 91.04% | 96.21% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 91.02% | 96.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.87% | 89.00% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 90.01% | 97.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.92% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.92% | 95.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.74% | 94.66% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.62% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.51% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.49% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.26% | 98.75% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.22% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.32% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 86.47% | 97.43% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.02% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.61% | 99.15% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.01% | 94.62% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 84.74% | 96.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.21% | 95.62% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 84.18% | 99.23% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 84.00% | 98.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.42% | 93.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.38% | 96.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.28% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.06% | 93.56% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 82.45% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.34% | 94.00% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.96% | 82.86% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.76% | 92.12% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.56% | 89.50% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.86% | 93.10% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.77% | 82.50% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 80.75% | 97.00% |
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.
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| There are no matching plants. |
| PubChem | 163062658 |
| LOTUS | LTS0120515 |
| wikiData | Q103816841 |