N-[1-[[1-[[5-butan-2-yl-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide
| Internal ID | b2a1cf0f-5d03-46ad-8553-57c02a11fbd2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-[1-[[1-[[5-butan-2-yl-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide |
| SMILES (Canonical) | CCC(C)C1C(=O)NCC(=O)NC(C(C(=O)NC(C(=O)N1)C2=CC(=C(C(=C2Cl)O)C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CC(=O)C(C)CC(C)CC(C)C(C(C)C(C(C)O)OC3C(C(C(C(O3)CO)OC)O)O)O)C |
| SMILES (Isomeric) | CCC(C)C1C(=O)NCC(=O)NC(C(C(=O)NC(C(=O)N1)C2=CC(=C(C(=C2Cl)O)C)O)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)CC(=O)C(C)CC(C)CC(C)C(C(C)C(C(C)O)OC3C(C(C(C(O3)CO)OC)O)O)O)C |
| InChI | InChI=1S/C52H84ClN7O19/c1-13-21(3)37-48(73)54-18-35(67)55-26(8)38(49(74)60-40(51(76)58-37)30-16-32(65)24(6)42(69)36(30)53)59-47(72)27(9)56-50(75)39(28(10)62)57-34(66)17-31(64)22(4)14-20(2)15-23(5)41(68)25(7)45(29(11)63)79-52-44(71)43(70)46(77-12)33(19-61)78-52/h16,20-23,25-29,33,37-41,43-46,52,61-63,65,68-71H,13-15,17-19H2,1-12H3,(H,54,73)(H,55,67)(H,56,75)(H,57,66)(H,58,76)(H,59,72)(H,60,74) |
| InChI Key | VQJONPIPGATABZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C52H84ClN7O19 |
| Molecular Weight | 1146.70 g/mol |
| Exact Mass | 1145.5510512 g/mol |
| Topological Polar Surface Area (TPSA) | 410.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -1.90 |
| H-Bond Acceptor | 19 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 24 |
| There are no found synonyms. |
![2D Structure of N-[1-[[1-[[5-butan-2-yl-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide](https://plantaedb.com/storage/docs/compounds/2023/11/2f6df0e0-856e-11ee-b6d8-9baad6194312.jpg "2D Structure of N-[1-[[1-[[5-butan-2-yl-2-(2-chloro-3,5-dihydroxy-4-methylphenyl)-11-methyl-3,6,9,13-tetraoxo-1,4,7,10-tetrazacyclotridec-12-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-11-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-9,12-dihydroxy-4,6,8,10-tetramethyl-3-oxotridecanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7348 | 73.48% |
| Caco-2 | - | 0.8589 | 85.89% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.4444 | 44.44% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.8013 | 80.13% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9193 | 91.93% |
| P-glycoprotein inhibitior | + | 0.7398 | 73.98% |
| P-glycoprotein substrate | + | 0.8475 | 84.75% |
| CYP3A4 substrate | + | 0.7448 | 74.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8664 | 86.64% |
| CYP3A4 inhibition | + | 0.5288 | 52.88% |
| CYP2C9 inhibition | - | 0.7711 | 77.11% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.8473 | 84.73% |
| CYP1A2 inhibition | - | 0.8516 | 85.16% |
| CYP2C8 inhibition | + | 0.8124 | 81.24% |
| CYP inhibitory promiscuity | - | 0.7075 | 70.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6838 | 68.38% |
| Carcinogenicity (trinary) | Non-required | 0.5637 | 56.37% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.7715 | 77.15% |
| Skin corrosion | - | 0.9312 | 93.12% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7357 | 73.57% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8528 | 85.28% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8147 | 81.47% |
| Acute Oral Toxicity (c) | III | 0.6359 | 63.59% |
| Estrogen receptor binding | + | 0.7490 | 74.90% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.6170 | 61.70% |
| Glucocorticoid receptor binding | + | 0.6943 | 69.43% |
| Aromatase binding | + | 0.6807 | 68.07% |
| PPAR gamma | + | 0.7950 | 79.50% |
| Honey bee toxicity | - | 0.6399 | 63.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8671 | 86.71% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.46% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.48% | 98.05% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 94.33% | 97.88% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.71% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.62% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.10% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.21% | 99.17% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.27% | 100.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 89.39% | 99.09% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.29% | 95.64% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.69% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.77% | 94.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.90% | 90.93% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.26% | 96.69% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.89% | 89.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.83% | 90.71% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.82% | 85.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.63% | 99.15% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 85.31% | 96.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.86% | 96.90% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.74% | 97.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.54% | 96.11% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.40% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.76% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.84% | 96.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.45% | 98.59% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 81.16% | 94.55% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.01% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.00% | 92.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.16% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.07% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76526322 |
| LOTUS | LTS0055676 |
| wikiData | Q104199690 |