2-[[30-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,46-nonazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-44-yl]amino]-3-(4-hydroxyphenyl)propanoic acid
| Internal ID | 0f991414-5aec-4d3e-a696-2ee6d10fa5f7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[[30-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,46-nonazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-44-yl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C80H100N14O23/c1-41(2)32-56-71(105)86-55-12-7-8-30-81-65(100)28-26-53(84-61(80(114)115)35-46-18-24-50(99)25-19-46)69(103)54-27-29-66(101)116-40-63(92-77(111)64-13-9-31-94(64)79(113)60(90-70(55)104)34-45-16-22-49(98)23-17-45)76(110)88-59(74(108)87-58(73(107)85-54)36-47-38-82-52-11-6-5-10-51(47)52)37-67(102)117-42(3)68(78(112)89-56)93-75(109)62(39-95)91-72(106)57(83-43(4)96)33-44-14-20-48(97)21-15-44/h5-6,10-11,14-25,38,41-42,53-64,68,82,84,95,97-99H,7-9,12-13,26-37,39-40H2,1-4H3,(H,81,100)(H,83,96)(H,85,107)(H,86,105)(H,87,108)(H,88,110)(H,89,112)(H,90,104)(H,91,106)(H,92,111)(H,93,109)(H,114,115) |
| InChI Key | NFNSLVJFCIPOAU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C80H100N14O23 |
| Molecular Weight | 1625.70 g/mol |
| Exact Mass | 1624.70857549 g/mol |
| Topological Polar Surface Area (TPSA) | 556.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -1.81 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 18 |
| Rotatable Bonds | 19 |
| There are no found synonyms. |
![2D Structure of 2-[[30-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,46-nonazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-44-yl]amino]-3-(4-hydroxyphenyl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/64efca10-876e-11ee-9587-15171a0483fb.jpg "2D Structure of 2-[[30-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-2,5,11,16,21,24,27,31,34,41,45,47-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,46-nonazatetracyclo[17.16.10.213,25.06,10]heptatetracontan-44-yl]amino]-3-(4-hydroxyphenyl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7346 | 73.46% |
| Caco-2 | - | 0.8645 | 86.45% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3356 | 33.56% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8077 | 80.77% |
| OATP1B3 inhibitior | + | 0.9244 | 92.44% |
| MATE1 inhibitior | - | 0.7847 | 78.47% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9592 | 95.92% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8755 | 87.55% |
| CYP3A4 substrate | + | 0.7592 | 75.92% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8131 | 81.31% |
| CYP3A4 inhibition | - | 0.6084 | 60.84% |
| CYP2C9 inhibition | - | 0.8538 | 85.38% |
| CYP2C19 inhibition | - | 0.8291 | 82.91% |
| CYP2D6 inhibition | - | 0.8785 | 87.85% |
| CYP1A2 inhibition | - | 0.9449 | 94.49% |
| CYP2C8 inhibition | + | 0.8388 | 83.88% |
| CYP inhibitory promiscuity | - | 0.5995 | 59.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.7967 | 79.67% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7069 | 70.69% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5364 | 53.64% |
| skin sensitisation | - | 0.8941 | 89.41% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6515 | 65.15% |
| Acute Oral Toxicity (c) | III | 0.5753 | 57.53% |
| Estrogen receptor binding | + | 0.5675 | 56.75% |
| Androgen receptor binding | + | 0.6677 | 66.77% |
| Thyroid receptor binding | + | 0.7017 | 70.17% |
| Glucocorticoid receptor binding | + | 0.7778 | 77.78% |
| Aromatase binding | + | 0.7520 | 75.20% |
| PPAR gamma | + | 0.7485 | 74.85% |
| Honey bee toxicity | - | 0.6262 | 62.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9121 | 91.21% |
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% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.88% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.67% | 95.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 98.62% | 97.64% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.96% | 96.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.22% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.16% | 83.82% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.96% | 90.08% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 96.57% | 92.12% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.11% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.64% | 97.14% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 95.37% | 99.52% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 95.26% | 97.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.00% | 89.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.88% | 88.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.85% | 91.49% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.28% | 91.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 94.18% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.35% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 93.08% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.55% | 98.75% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 92.24% | 96.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.11% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 91.96% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.77% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.98% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.75% | 91.19% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.38% | 90.93% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.13% | 91.81% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.63% | 93.67% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 88.26% | 88.10% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 87.22% | 83.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.17% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.53% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.47% | 82.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.43% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.21% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.79% | 93.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.06% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.11% | 94.66% |
| CHEMBL1801 | P00747 | Plasminogen | 82.82% | 92.44% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.73% | 89.50% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.17% | 98.33% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.97% | 82.86% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 81.59% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.30% | 96.39% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.28% | 96.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.23% | 97.05% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 80.60% | 98.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.55% | 99.15% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.49% | 90.17% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 80.41% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.18% | 100.00% |
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 | 163111497 |
| LOTUS | LTS0240654 |
| wikiData | Q104887229 |