CDA2b
| Internal ID | c981bd82-5f20-4355-bddc-dd2206b00df9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(3S,6S,9R,15S,18R,21S,24S,27R,30S,31R)-9-[(1S)-2-amino-2-oxo-1-phosphonooxyethyl]-15,21,24-tris(carboxymethyl)-18-(4-hydroxyphenyl)-30-[[(2S)-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/C67H81N14O29P/c1-4-9-44-54(109-44)66(103)77-43(27-82)61(98)80-51-29(3)108-67(104)42(20-32-25-70-37-13-8-6-11-35(32)37)76-62(99)50(28(2)18-46(85)86)79-65(102)53(55(56(68)93)110-111(105,106)107)78-45(84)26-71-57(94)39(21-47(87)88)75-64(101)52(30-14-16-33(83)17-15-30)81-60(97)41(23-49(91)92)73-59(96)40(22-48(89)90)72-58(95)38(74-63(51)100)19-31-24-69-36-12-7-5-10-34(31)36/h5-8,10-17,24-25,28-29,38-44,50-55,69-70,82-83H,4,9,18-23,26-27H2,1-3H3,(H2,68,93)(H,71,94)(H,72,95)(H,73,96)(H,74,100)(H,75,101)(H,76,99)(H,77,103)(H,78,84)(H,79,102)(H,80,98)(H,81,97)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H2,105,106,107)/t28?,29-,38-,39+,40+,41+,42+,43+,44?,50+,51+,52-,53-,54?,55+/m1/s1 |
| InChI Key | WTMASHWTLVHXAV-OQOVWUBXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C67H81N14O29P |
| Molecular Weight | 1577.40 g/mol |
| Exact Mass | 1576.50314960 g/mol |
| Topological Polar Surface Area (TPSA) | 690.00 Ų |
| XlogP | -4.20 |
| There are no found synonyms. |
| 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 | 99.67% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.30% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.01% | 98.95% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.60% | 91.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.29% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.04% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.92% | 95.56% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.74% | 93.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 96.59% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 95.53% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.59% | 89.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 92.94% | 83.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.27% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.16% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.86% | 97.14% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 91.50% | 97.43% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.42% | 91.81% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.60% | 88.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.29% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.95% | 90.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.85% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.29% | 95.93% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 86.17% | 96.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.65% | 99.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.53% | 95.83% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.78% | 98.57% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.68% | 95.71% |
| CHEMBL4071 | P08311 | Cathepsin G | 83.53% | 94.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.74% | 94.66% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.63% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.73% | 95.00% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.62% | 94.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 81.52% | 82.86% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.99% | 90.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.67% | 99.15% |
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 | 139588772 |
| LOTUS | LTS0213771 |
| wikiData | Q105312643 |