Cryptophycin 326
| Internal ID | 8eb9842e-8834-4955-b390-f476741fcd71 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (3S,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| SMILES (Canonical) | CC(C)CC1C(=O)OC(CC=CC(=O)NC(C(=O)NCCC(=O)O1)CC2=CC(=C(C(=C2)Cl)OC)Cl)C(C)C3C(O3)C4=CC=CC=C4 |
| SMILES (Isomeric) | C[C@@H]([C@@H]1C/C=C/C(=O)N[C@@H](C(=O)NCCC(=O)O[C@H](C(=O)O1)CC(C)C)CC2=CC(=C(C(=C2)Cl)OC)Cl)[C@@H]3[C@H](O3)C4=CC=CC=C4 |
| InChI | InChI=1S/C34H40Cl2N2O8/c1-19(2)15-27-34(42)45-26(20(3)30-31(46-30)22-9-6-5-7-10-22)11-8-12-28(39)38-25(33(41)37-14-13-29(40)44-27)18-21-16-23(35)32(43-4)24(36)17-21/h5-10,12,16-17,19-20,25-27,30-31H,11,13-15,18H2,1-4H3,(H,37,41)(H,38,39)/b12-8+/t20-,25+,26-,27-,30+,31+/m0/s1 |
| InChI Key | CMKDWVQADDGVPU-QXLIMSJFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H40Cl2N2O8 |
| Molecular Weight | 675.60 g/mol |
| Exact Mass | 674.2161716 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 6.20 |
| CHEMBL502931 |
| DTXSID001046873 |
| (3S,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.44% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.82% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.74% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.18% | 97.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.80% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.61% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.22% | 99.15% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 91.77% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 90.45% | 92.62% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.23% | 95.93% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.98% | 97.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.67% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.51% | 96.61% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.18% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.94% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.63% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.61% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.76% | 95.89% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.33% | 89.44% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.17% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.75% | 94.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.65% | 98.59% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.43% | 97.25% |
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.
| Neurolaena lobata |
| PubChem | 11169871 |
| NPASS | NPC86678 |
| ChEMBL | CHEMBL502931 |
| LOTUS | LTS0138565 |
| wikiData | Q77564677 |