(1S,4S,5R,8R,10R,14S,16R,17R,22S,23R)-4,5,9,9,12,12,16,22,23-nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one
| Internal ID | c71a7a55-c088-413a-a8b4-eb4e3e5762dc |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (1S,4S,5R,8R,10R,14S,16R,17R,22S,23R)-4,5,9,9,12,12,16,22,23-nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one |
| SMILES (Canonical) | CC1CCC23CCC4(C(=C2C1(OC3=O)C)CCC5C4(CCC6C5(CC7C(C6(C)C)OC(O7)(C)C)C)C)C |
| SMILES (Isomeric) | C[C@@H]1CC[C@]23CC[C@@]4(C(=C2[C@]1(OC3=O)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]7[C@@H](C6(C)C)OC(O7)(C)C)C)C)C |
| InChI | InChI=1S/C33H50O4/c1-19-12-15-33-17-16-30(7)20(24(33)32(19,9)37-26(33)34)10-11-23-29(6)18-21-25(36-28(4,5)35-21)27(2,3)22(29)13-14-31(23,30)8/h19,21-23,25H,10-18H2,1-9H3/t19-,21+,22+,23-,25+,29+,30-,31-,32+,33+/m1/s1 |
| InChI Key | PBMPADBLIVUKNI-GTJKSHLTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H50O4 |
| Molecular Weight | 510.70 g/mol |
| Exact Mass | 510.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 7.10 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5R,8R,10R,14S,16R,17R,22S,23R)-4,5,9,9,12,12,16,22,23-nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one](https://plantaedb.com/storage/docs/compounds/2023/11/ca15da30-85fa-11ee-9e79-911c2ca17013.jpg "2D Structure of (1S,4S,5R,8R,10R,14S,16R,17R,22S,23R)-4,5,9,9,12,12,16,22,23-nonamethyl-11,13,27-trioxaheptacyclo[20.3.2.01,21.04,20.05,17.08,16.010,14]heptacos-20-en-26-one")
| 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 | 93.68% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.95% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.29% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.29% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.28% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.20% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.18% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.43% | 91.49% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.71% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.52% | 98.95% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.69% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.20% | 99.23% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.52% | 95.38% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 80.92% | 95.27% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.63% | 95.50% |
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.
| Photinia serratifolia |
| PubChem | 162901817 |
| LOTUS | LTS0200506 |
| wikiData | Q105205291 |