Methyl 11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate
| Internal ID | 17ca1e6a-b8f8-4a13-b281-b0710fc51c3c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | methyl 11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate |
| SMILES (Canonical) | CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO |
| SMILES (Isomeric) | CC(C)C1C(=O)NCC(=O)NC(C(=O)NC(CC2=CN(C(C(=O)N1)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C4CCCN4C(=O)C5CCC(=O)N5)C6=CC=CC=C26)C(=O)OC)CO |
| InChI | InChI=1S/C43H53N9O12/c1-22(2)35-40(60)44-19-34(56)46-30(21-53)38(58)48-29(43(63)64-3)18-24-20-52(31-8-5-4-7-26(24)31)36(41(61)49-35)50-37(57)28(17-23-10-12-25(54)13-11-23)47-39(59)32-9-6-16-51(32)42(62)27-14-15-33(55)45-27/h4-5,7-8,10-13,20,22,27-30,32,35-36,53-54H,6,9,14-19,21H2,1-3H3,(H,44,60)(H,45,55)(H,46,56)(H,47,59)(H,48,58)(H,49,61)(H,50,57) |
| InChI Key | BARYJIKIMHXXOI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H53N9O12 |
| Molecular Weight | 887.90 g/mol |
| Exact Mass | 887.38136816 g/mol |
| Topological Polar Surface Area (TPSA) | 296.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -2.09 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Methyl 11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/4cba65a0-7fe2-11ee-af73-834b75789ed6.jpg "2D Structure of Methyl 11-(hydroxymethyl)-2-[[3-(4-hydroxyphenyl)-2-[[1-(5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3,6,9,12-tetraoxo-5-propan-2-yl-1,4,7,10,13-pentazatricyclo[14.6.1.017,22]tricosa-16(23),17,19,21-tetraene-14-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8051 | 80.51% |
| Caco-2 | - | 0.8749 | 87.49% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4657 | 46.57% |
| OATP2B1 inhibitior | - | 0.7101 | 71.01% |
| OATP1B1 inhibitior | + | 0.8212 | 82.12% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.7238 | 72.38% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9407 | 94.07% |
| P-glycoprotein inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein substrate | + | 0.8817 | 88.17% |
| CYP3A4 substrate | + | 0.7554 | 75.54% |
| CYP2C9 substrate | + | 0.6005 | 60.05% |
| CYP2D6 substrate | - | 0.8363 | 83.63% |
| CYP3A4 inhibition | - | 0.7096 | 70.96% |
| CYP2C9 inhibition | - | 0.7132 | 71.32% |
| CYP2C19 inhibition | - | 0.7212 | 72.12% |
| CYP2D6 inhibition | - | 0.8780 | 87.80% |
| CYP1A2 inhibition | - | 0.8854 | 88.54% |
| CYP2C8 inhibition | + | 0.7747 | 77.47% |
| CYP inhibitory promiscuity | + | 0.5121 | 51.21% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9394 | 93.94% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3914 | 39.14% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5678 | 56.78% |
| skin sensitisation | - | 0.8918 | 89.18% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6876 | 68.76% |
| Acute Oral Toxicity (c) | III | 0.6204 | 62.04% |
| Estrogen receptor binding | + | 0.8295 | 82.95% |
| Androgen receptor binding | + | 0.6455 | 64.55% |
| Thyroid receptor binding | + | 0.5405 | 54.05% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | + | 0.6113 | 61.13% |
| PPAR gamma | + | 0.7535 | 75.35% |
| Honey bee toxicity | - | 0.6428 | 64.28% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6850 | 68.50% |
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 | 99.92% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.29% | 90.08% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.74% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.63% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.09% | 93.99% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.56% | 97.64% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 97.22% | 97.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.00% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.95% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 95.66% | 92.97% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.38% | 96.61% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.82% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.81% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.75% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 91.00% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.62% | 94.66% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 89.61% | 98.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.33% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.28% | 95.83% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.13% | 96.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.67% | 95.38% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 88.20% | 89.67% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 88.09% | 99.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.08% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.37% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.74% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.60% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.23% | 99.17% |
| CHEMBL4895 | P30530 | Tyrosine-protein kinase receptor UFO | 85.03% | 90.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.65% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.86% | 95.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.99% | 85.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.86% | 92.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.84% | 98.59% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.52% | 95.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.44% | 99.18% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.18% | 94.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.49% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.28% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.07% | 99.35% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.01% | 96.39% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.99% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.91% | 99.23% |
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.
| Celosia argentea |
| PubChem | 75051969 |
| LOTUS | LTS0135450 |
| wikiData | Q104922383 |