4-[[9,24-bis[(2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2E,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid
| Internal ID | 80c4742b-4758-4564-a3d7-22e54e734555 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[9,24-bis[(2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2E,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C107H138Cl2N26O31/c1-50(2)15-11-9-7-8-10-12-18-76(144)121-74(45-78(146)147)94(154)129-81-54(6)166-104(164)87(59-27-37-67(143)38-28-59)135-89(149)51(3)118-92(152)72(43-61-46-116-105(111)119-61)122-77(145)48-115-96(156)86(60-41-68(108)88(148)69(109)42-60)131-95(155)75(49-136)126-101(161)82(55-19-29-63(139)30-20-55)130-93(153)73(44-62-47-117-106(112)120-62)125-90(150)71(17-14-40-114-107(113)165)123-97(157)79(52(4)137)128-102(162)84(57-23-33-65(141)34-24-57)134-103(163)85(58-25-35-66(142)36-26-58)132-98(158)80(53(5)138)127-91(151)70(16-13-39-110)124-100(160)83(133-99(81)159)56-21-31-64(140)32-22-56/h8,10,12,18-38,41-42,50-54,61-62,70-75,79-87,136-143,148H,7,9,11,13-17,39-40,43-49,110H2,1-6H3,(H,115,156)(H,118,152)(H,121,144)(H,122,145)(H,123,157)(H,124,160)(H,125,150)(H,126,161)(H,127,151)(H,128,162)(H,129,154)(H,130,153)(H,131,155)(H,132,158)(H,133,159)(H,134,163)(H,135,149)(H,146,147)(H3,111,116,119)(H3,112,117,120)(H3,113,114,165)/b10-8+,18-12+ |
| InChI Key | IPZGNBNNEDCXBK-KWKAUDIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C107H138Cl2N26O31 |
| Molecular Weight | 2355.30 g/mol |
| Exact Mass | 2353.9431919 g/mol |
| Topological Polar Surface Area (TPSA) | 922.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -4.30 |
| H-Bond Acceptor | 37 |
| H-Bond Donor | 34 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
![2D Structure of 4-[[9,24-bis[(2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2E,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/74da20e0-860d-11ee-af52-f36f5148116b.jpg "2D Structure of 4-[[9,24-bis[(2-amino-4,5-dihydro-1H-imidazol-5-yl)methyl]-42-(3-aminopropyl)-27-[3-(carbamoylamino)propyl]-15-(3,5-dichloro-4-hydroxyphenyl)-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,21,33,36,45-pentakis(4-hydroxyphenyl)-6,49-dimethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-hexadecaoxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetracont-48-yl]amino]-3-[[(2E,4E)-10-methylundeca-2,4-dienoyl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9427 | 94.27% |
| Caco-2 | - | 0.8580 | 85.80% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5353 | 53.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7987 | 79.87% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6561 | 65.61% |
| BSEP inhibitior | + | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8794 | 87.94% |
| CYP3A4 substrate | + | 0.7562 | 75.62% |
| CYP2C9 substrate | - | 0.6020 | 60.20% |
| CYP2D6 substrate | - | 0.8520 | 85.20% |
| CYP3A4 inhibition | + | 0.6653 | 66.53% |
| CYP2C9 inhibition | - | 0.7661 | 76.61% |
| CYP2C19 inhibition | - | 0.7023 | 70.23% |
| CYP2D6 inhibition | - | 0.8438 | 84.38% |
| CYP1A2 inhibition | - | 0.7880 | 78.80% |
| CYP2C8 inhibition | + | 0.8597 | 85.97% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5621 | 56.21% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.8952 | 89.52% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9181 | 91.81% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7159 | 71.59% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8276 | 82.76% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7573 | 75.73% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | - | 0.5717 | 57.17% |
| Androgen receptor binding | + | 0.7843 | 78.43% |
| Thyroid receptor binding | + | 0.8230 | 82.30% |
| Glucocorticoid receptor binding | + | 0.8496 | 84.96% |
| Aromatase binding | + | 0.8208 | 82.08% |
| PPAR gamma | + | 0.7814 | 78.14% |
| Honey bee toxicity | - | 0.6281 | 62.81% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5047 | 50.47% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 99.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.70% | 98.95% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 98.77% | 95.20% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.48% | 93.10% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.30% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.89% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.59% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.24% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.43% | 96.90% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 93.29% | 98.05% |
| CHEMBL236 | P41143 | Delta opioid receptor | 92.37% | 99.35% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 91.81% | 97.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.75% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.56% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.88% | 90.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.45% | 90.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.86% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.99% | 96.38% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.43% | 100.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.46% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.26% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.78% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.47% | 95.50% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.43% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.18% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.95% | 93.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.87% | 85.00% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 83.41% | 96.06% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.32% | 89.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.26% | 80.71% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.56% | 95.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.51% | 92.32% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 81.27% | 95.64% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.93% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.26% | 93.00% |
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 | 139588662 |
| LOTUS | LTS0064581 |
| wikiData | Q105117611 |