3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyldodecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
| Internal ID | 59e52353-79ac-4ad5-ab37-2585b9f0a820 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3,18-dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyldodecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C43H61N7O13/c1-24(2)14-12-10-8-7-9-11-13-15-35(53)48(5)33(23-51)41(58)45-25(3)39(56)44-22-36(54)49(6)37-28-16-17-34(52)29(21-28)30-18-27(20-32(38(30)55)50(62)63)19-31(43(60)61)47-40(57)26(4)46-42(37)59/h16-18,20-21,24-26,31,33,37,51-52,55H,7-15,19,22-23H2,1-6H3,(H,44,56)(H,45,58)(H,46,59)(H,47,57)(H,60,61) |
| InChI Key | YZFXUGJZTDPGPW-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C43H61N7O13 |
| Molecular Weight | 884.00 g/mol |
| Exact Mass | 883.43273503 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 20 |
| There are no found synonyms. |
![2D Structure of 3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyldodecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/78f8d950-854f-11ee-9509-f51dc556ea2d.jpg "2D Structure of 3,18-Dihydroxy-14-[[2-[2-[[3-hydroxy-2-[methyl(11-methyldodecanoyl)amino]propanoyl]amino]propanoylamino]acetyl]-methylamino]-11-methyl-4-nitro-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6899 | 68.99% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5296 | 52.96% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 0.9246 | 92.46% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9394 | 93.94% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8420 | 84.20% |
| CYP3A4 substrate | + | 0.7313 | 73.13% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8659 | 86.59% |
| CYP3A4 inhibition | - | 0.7024 | 70.24% |
| CYP2C9 inhibition | - | 0.7430 | 74.30% |
| CYP2C19 inhibition | - | 0.7080 | 70.80% |
| CYP2D6 inhibition | - | 0.8553 | 85.53% |
| CYP1A2 inhibition | - | 0.8043 | 80.43% |
| CYP2C8 inhibition | + | 0.6782 | 67.82% |
| CYP inhibitory promiscuity | - | 0.8553 | 85.53% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.5378 | 53.78% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9028 | 90.28% |
| Skin irritation | - | 0.7760 | 77.60% |
| Skin corrosion | - | 0.9293 | 92.93% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3838 | 38.38% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5496 | 54.96% |
| skin sensitisation | - | 0.8468 | 84.68% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6044 | 60.44% |
| Acute Oral Toxicity (c) | III | 0.5967 | 59.67% |
| Estrogen receptor binding | + | 0.8312 | 83.12% |
| Androgen receptor binding | + | 0.7737 | 77.37% |
| Thyroid receptor binding | + | 0.5639 | 56.39% |
| Glucocorticoid receptor binding | + | 0.6039 | 60.39% |
| Aromatase binding | + | 0.5746 | 57.46% |
| PPAR gamma | + | 0.7612 | 76.12% |
| Honey bee toxicity | - | 0.7511 | 75.11% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9651 | 96.51% |
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% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.61% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.48% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 95.33% | 85.11% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 94.87% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.52% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.16% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.05% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.96% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.76% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.73% | 96.38% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.25% | 99.35% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.07% | 94.73% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 89.70% | 92.12% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.70% | 97.23% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.64% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.02% | 91.19% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 88.76% | 85.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.49% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.83% | 96.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.42% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.86% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 85.76% | 95.64% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.54% | 96.37% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.43% | 90.08% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.92% | 96.90% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.42% | 92.97% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.87% | 91.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.81% | 90.20% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.23% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.13% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.95% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.85% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.85% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.68% | 96.47% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.51% | 95.83% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 81.38% | 95.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.77% | 93.03% |
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 | 73161405 |
| LOTUS | LTS0041664 |
| wikiData | Q104202213 |