3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid
| Internal ID | df1d522a-2130-46a9-8b13-8f94d7aeee8d |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C67H80N14O26/c1-4-9-44-55(107-44)66(104)77-43(27-82)61(99)80-51-29(3)106-67(105)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(100)50(28(2)18-46(85)86)79-65(103)53(54(93)56(68)94)78-45(84)26-71-57(95)39(21-47(87)88)75-64(102)52(30-14-16-33(83)17-15-30)81-60(98)41(23-49(91)92)73-59(97)40(22-48(89)90)72-58(96)38(74-63(51)101)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83,93H,4,9,18-23,26-27H2,1-3H3,(H2,68,94)(H,71,95)(H,72,96)(H,73,97)(H,74,101)(H,75,102)(H,76,100)(H,77,104)(H,78,84)(H,79,103)(H,80,99)(H,81,98)(H,85,86)(H,87,88)(H,89,90)(H,91,92) |
| InChI Key | XBPJBGYZBLYHLT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C67H80N14O26 |
| Molecular Weight | 1497.40 g/mol |
| Exact Mass | 1496.53681871 g/mol |
| Topological Polar Surface Area (TPSA) | 643.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of 3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/unk-dl-ser-dl-xithr1-dl-trp-dl-asp-dl-asp-dl-ntyr-dl-asp-gly-dl-asn3-oh-dl-glu3-me-dl-trp-1.jpg "2D Structure of 3-[9-(2-amino-1-hydroxy-2-oxoethyl)-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[3-hydroxy-2-[(3-propyloxirane-2-carbonyl)amino]propanoyl]amino]-3,27-bis(1H-indol-3-ylmethyl)-31-methyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-6-yl]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.99% | 96.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 97.76% | 93.10% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.16% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.98% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.45% | 95.56% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.14% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.31% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.17% | 88.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.17% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.14% | 89.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.81% | 96.61% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.44% | 99.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.82% | 97.14% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.61% | 83.10% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.25% | 93.99% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 90.06% | 97.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.03% | 91.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.18% | 91.81% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.02% | 95.83% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.27% | 99.17% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.08% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.89% | 94.45% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.40% | 96.11% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.07% | 94.64% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.07% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.32% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.61% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.55% | 95.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.00% | 98.75% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.11% | 98.57% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.39% | 94.23% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.19% | 94.66% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.04% | 83.82% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.35% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.47% | 95.71% |
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 | 163055304 |
| LOTUS | LTS0212083 |
| wikiData | Q104200816 |