N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[3-[1-[1-[1-[1-[1-[[9-(2-aminoethyl)-3-butan-2-yl-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[2-(1,3-dihydroxydec-5-enylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid
| Internal ID | 26cde8f1-67fb-411d-aea7-da1b85ed0f8f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[3-[1-[1-[1-[1-[1-[[9-(2-aminoethyl)-3-butan-2-yl-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[2-(1,3-dihydroxydec-5-enylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C98H161N23O27/c1-26-32-33-34-35-37-61(124)44-69(125)108-64(31-6)97(146)121-42-36-38-68(121)90(139)105-55(20)80(129)101-54(19)79(128)104-59(24)84(133)115-72(48(11)12)93(142)117-71(47(9)10)92(141)109-62(29-4)85(134)112-66(40-43-122)88(137)116-73(49(13)14)94(143)118-74(50(15)27-2)95(144)106-56(21)81(130)102-52(17)77(126)100-53(18)78(127)103-58(23)83(132)114-70(46(7)8)91(140)110-63(30-5)86(135)120-76-60(25)148-98(147)75(51(16)28-3)119-89(138)67(45-123)113-87(136)65(39-41-99)111-82(131)57(22)107-96(76)145/h29-31,34-35,46-55,57-61,65-68,70-76,122-124H,21,26-28,32-33,36-45,99H2,1-20,22-25H3,(H,100,126)(H,101,129)(H,102,130)(H,103,127)(H,104,128)(H,105,139)(H,106,144)(H,107,145)(H,108,125)(H,109,141)(H,110,140)(H,111,131)(H,112,134)(H,113,136)(H,114,132)(H,115,133)(H,116,137)(H,117,142)(H,118,143)(H,119,138)(H,120,135) |
| InChI Key | GKFSXZMXKLOLNR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C98H161N23O27 |
| Molecular Weight | 2093.50 g/mol |
| Exact Mass | 2093.1965818 g/mol |
| Topological Polar Surface Area (TPSA) | 818.00 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 12.97 |
| H-Bond Acceptor | 28 |
| H-Bond Donor | 25 |
| Rotatable Bonds | 54 |
| There are no found synonyms. |
![2D Structure of N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[3-[1-[1-[1-[1-[1-[[9-(2-aminoethyl)-3-butan-2-yl-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[2-(1,3-dihydroxydec-5-enylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d7c87030-8554-11ee-baf0-0979a752ab0f.jpg "2D Structure of N-[1-[1-[1-[1-[1-[1-[1-[1-[1-[3-[1-[1-[1-[1-[1-[[9-(2-aminoethyl)-3-butan-2-yl-5,8,11,14-tetrahydroxy-6-(hydroxymethyl)-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetrazacyclohexadeca-4,7,10,13-tetraen-15-yl]imino]-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-3-hydroxyprop-1-en-2-yl]imino-1-hydroxy-3-methylpentan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1,4-dihydroxybutan-2-yl]imino-1-hydroxybut-2-en-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]imino-1-hydroxypropan-2-yl]-1-[2-(1,3-dihydroxydec-5-enylideneamino)but-2-enoyl]pyrrolidine-2-carboximidic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7349 | 73.49% |
| Caco-2 | - | 0.8559 | 85.59% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5227 | 52.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7883 | 78.83% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9813 | 98.13% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | + | 0.8473 | 84.73% |
| CYP3A4 substrate | + | 0.7534 | 75.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8572 | 85.72% |
| CYP3A4 inhibition | - | 0.8507 | 85.07% |
| CYP2C9 inhibition | - | 0.8641 | 86.41% |
| CYP2C19 inhibition | - | 0.8370 | 83.70% |
| CYP2D6 inhibition | - | 0.9054 | 90.54% |
| CYP1A2 inhibition | - | 0.8612 | 86.12% |
| CYP2C8 inhibition | + | 0.8425 | 84.25% |
| CYP inhibitory promiscuity | - | 0.9671 | 96.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5398 | 53.98% |
| Eye corrosion | - | 0.9815 | 98.15% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7523 | 75.23% |
| Skin corrosion | - | 0.9018 | 90.18% |
| Ames mutagenesis | + | 0.5127 | 51.27% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7446 | 74.46% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8321 | 83.21% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5232 | 52.32% |
| Acute Oral Toxicity (c) | III | 0.5824 | 58.24% |
| Estrogen receptor binding | - | 0.4875 | 48.75% |
| Androgen receptor binding | + | 0.7613 | 76.13% |
| Thyroid receptor binding | + | 0.7954 | 79.54% |
| Glucocorticoid receptor binding | + | 0.8279 | 82.79% |
| Aromatase binding | + | 0.7703 | 77.03% |
| PPAR gamma | + | 0.8008 | 80.08% |
| Honey bee toxicity | - | 0.6461 | 64.61% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5752 | 57.52% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.50% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.38% | 90.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.30% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 95.78% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.48% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.38% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.07% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 93.83% | 93.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.62% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.44% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.56% | 100.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.11% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.99% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.60% | 95.50% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.45% | 94.66% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.95% | 98.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.89% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.03% | 97.93% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.65% | 82.38% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.16% | 97.05% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.74% | 92.32% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 84.82% | 96.11% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 84.29% | 96.37% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.15% | 98.46% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 84.08% | 92.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.03% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.60% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.80% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.52% | 93.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.25% | 96.38% |
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.
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| There are no matching plants. |
| PubChem | 162945636 |
| LOTUS | LTS0153399 |
| wikiData | Q104167245 |