4-[[42-(3-aminopropyl)-21-(3-chloro-4-hydroxyphenyl)-15-(3,5-dichloro-4-hydroxyphenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-27-[3-[(C-hydroxycarbonimidoyl)amino]propyl]-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,33,36,45-tetrakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]imino]-4-hydroxy-3-[(1-hydroxy-10-methylundeca-2,4-dienylidene)amino]butanoic acid
| Internal ID | 1870e06c-704a-4686-a8b4-375df09edd2c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 4-[[42-(3-aminopropyl)-21-(3-chloro-4-hydroxyphenyl)-15-(3,5-dichloro-4-hydroxyphenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-27-[3-[(C-hydroxycarbonimidoyl)amino]propyl]-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,33,36,45-tetrakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]imino]-4-hydroxy-3-[(1-hydroxy-10-methylundeca-2,4-dienylidene)amino]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C107H137Cl3N26O31/c1-49(2)15-11-9-7-8-10-12-18-76(145)122-73(44-78(147)148)94(155)130-81-53(6)167-104(165)87(57-25-34-65(143)35-26-57)136-89(150)50(3)119-92(153)71(42-60-45-117-105(112)120-60)123-77(146)47-116-96(157)86(59-40-67(109)88(149)68(110)41-59)132-95(156)74(48-137)127-101(162)85(58-27-36-75(144)66(108)39-58)131-93(154)72(43-61-46-118-106(113)121-61)126-90(151)70(17-14-38-115-107(114)166)124-97(158)79(51(4)138)129-102(163)83(55-21-30-63(141)31-22-55)135-103(164)84(56-23-32-64(142)33-24-56)133-98(159)80(52(5)139)128-91(152)69(16-13-37-111)125-100(161)82(134-99(81)160)54-19-28-62(140)29-20-54/h8,10,12,18-36,39-41,49-53,60-61,69-74,79-87,137-144,149H,7,9,11,13-17,37-38,42-48,111H2,1-6H3,(H,116,157)(H,119,153)(H,122,145)(H,123,146)(H,124,158)(H,125,161)(H,126,151)(H,127,162)(H,128,152)(H,129,163)(H,130,155)(H,131,154)(H,132,156)(H,133,159)(H,134,160)(H,135,164)(H,136,150)(H,147,148)(H3,112,117,120)(H3,113,118,121)(H3,114,115,166) |
| InChI Key | RMJTVVGTQVOXMA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C107H137Cl3N26O31 |
| Molecular Weight | 2389.70 g/mol |
| Exact Mass | 2387.904220 g/mol |
| Topological Polar Surface Area (TPSA) | 978.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 11.47 |
| H-Bond Acceptor | 33 |
| H-Bond Donor | 37 |
| Rotatable Bonds | 32 |
| There are no found synonyms. |
![2D Structure of 4-[[42-(3-aminopropyl)-21-(3-chloro-4-hydroxyphenyl)-15-(3,5-dichloro-4-hydroxyphenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-27-[3-[(C-hydroxycarbonimidoyl)amino]propyl]-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,33,36,45-tetrakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]imino]-4-hydroxy-3-[(1-hydroxy-10-methylundeca-2,4-dienylidene)amino]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4cd852f0-84a7-11ee-8be0-a9479285f45a.jpg "2D Structure of 4-[[42-(3-aminopropyl)-21-(3-chloro-4-hydroxyphenyl)-15-(3,5-dichloro-4-hydroxyphenyl)-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecahydroxy-27-[3-[(C-hydroxycarbonimidoyl)amino]propyl]-30,39-bis(1-hydroxyethyl)-18-(hydroxymethyl)-3,33,36,45-tetrakis(4-hydroxyphenyl)-9,24-bis[(2-iminoimidazolidin-4-yl)methyl]-6,49-dimethyl-2-oxo-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecazacyclononatetraconta-4,7,10,13,16,19,22,25,28,31,34,37,40,43,46-pentadecaen-48-yl]imino]-4-hydroxy-3-[(1-hydroxy-10-methylundeca-2,4-dienylidene)amino]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9427 | 94.27% |
| Caco-2 | - | 0.8563 | 85.63% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5353 | 53.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7980 | 79.80% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6561 | 65.61% |
| BSEP inhibitior | + | 0.9761 | 97.61% |
| P-glycoprotein inhibitior | + | 0.7417 | 74.17% |
| P-glycoprotein substrate | + | 0.8598 | 85.98% |
| CYP3A4 substrate | + | 0.7584 | 75.84% |
| CYP2C9 substrate | - | 0.6068 | 60.68% |
| CYP2D6 substrate | - | 0.8446 | 84.46% |
| 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 | + | 0.8637 | 86.37% |
| CYP inhibitory promiscuity | - | 0.8386 | 83.86% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| 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 | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7302 | 73.02% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| 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 | - | 0.7233 | 72.33% |
| Acute Oral Toxicity (c) | III | 0.5871 | 58.71% |
| Estrogen receptor binding | - | 0.6259 | 62.59% |
| Androgen receptor binding | + | 0.7804 | 78.04% |
| Thyroid receptor binding | + | 0.8360 | 83.60% |
| Glucocorticoid receptor binding | + | 0.8638 | 86.38% |
| Aromatase binding | + | 0.8207 | 82.07% |
| PPAR gamma | + | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.6152 | 61.52% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5453 | 54.53% |
| 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 | 99.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.27% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.25% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.96% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 97.40% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.92% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.69% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 95.24% | 85.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.42% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.27% | 94.73% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.23% | 96.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 92.62% | 91.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.11% | 95.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 91.70% | 96.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.18% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.04% | 90.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.34% | 96.90% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 89.12% | 96.06% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.63% | 86.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.61% | 92.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.40% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.21% | 97.23% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 86.83% | 92.32% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.19% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.81% | 83.82% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 84.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.13% | 95.89% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.31% | 80.71% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 82.98% | 96.25% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.83% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.07% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.60% | 95.50% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.55% | 96.37% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.14% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163196144 |
| LOTUS | LTS0246971 |
| wikiData | Q105240833 |