(1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol
| Internal ID | 688cd161-d842-4661-82a1-58bb7c634b99 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol |
| SMILES (Canonical) | CC1C2C3CCC4C5(CCC(C(C5CCC4(C3(CC(C2(CC6C1(O6)C)C)O)C)C)(C)C)O)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2(C[C@@H]6[C@@]1(O6)C)C)O)C)C)(C)C)O)C |
| InChI | InChI=1S/C30H50O3/c1-17-24-18-9-10-20-26(4)13-12-21(31)25(2,3)19(26)11-14-28(20,6)29(18,7)15-22(32)27(24,5)16-23-30(17,8)33-23/h17-24,31-32H,9-16H2,1-8H3/t17-,18+,19-,20+,21-,22-,23+,24+,26-,27+,28+,29+,30+/m0/s1 |
| InChI Key | ZHBSMFWWAZGXHE-JYTKYFAUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 7.00 |
| There are no found synonyms. |
![2D Structure of (1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol](https://plantaedb.com/storage/docs/compounds/2023/11/3a643f00-8614-11ee-a033-139d87b36930.jpg "2D Structure of (1R,2R,5R,7S,10R,11R,14R,15S,16S,17R,19R,21S,22S)-1,2,6,6,10,16,17,21-octamethyl-18-oxahexacyclo[12.9.0.02,11.05,10.015,21.017,19]tricosane-7,22-diol")
| 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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 94.70% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.34% | 96.61% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.58% | 92.98% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.00% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.39% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.91% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.68% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.33% | 97.25% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.00% | 98.99% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.33% | 97.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.82% | 89.05% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.81% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.28% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.25% | 95.58% |
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.
| Chrysanthemum morifolium |
| PubChem | 101121171 |
| LOTUS | LTS0075439 |
| wikiData | Q105375551 |