(1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one
| Internal ID | 2841a337-080c-4e34-902c-fb08dc4574c8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one |
| SMILES (Canonical) | CC1(CCC23COC4(C2C1)CCC5C6(CCC(C(C6CCC5(C4(CC3=O)C)C)(C)C)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(CC(=O)[C@@]6([C@@H]4CC(CC6)(C)C)CO5)C)C)(C)C)O |
| InChI | InChI=1S/C30H48O3/c1-24(2)14-15-29-18-33-30(21(29)16-24)13-9-20-26(5)11-10-22(31)25(3,4)19(26)8-12-27(20,6)28(30,7)17-23(29)32/h19-22,31H,8-18H2,1-7H3/t19-,20+,21-,22-,26-,27+,28-,29+,30-/m0/s1 |
| InChI Key | HAORCLCFRZGQJZ-XYRUFYDDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.40 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/59f5f5c0-864d-11ee-80bf-dd87075ad27c.jpg "2D Structure of (1S,4S,5R,8R,10S,13R,14R,17S,18S)-10-hydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-2-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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.67% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.12% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.79% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.20% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.41% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.82% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.83% | 92.97% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.41% | 92.94% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.37% | 90.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.09% | 94.00% |
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.
| Aegiceras corniculatum |
| PubChem | 162850241 |
| LOTUS | LTS0207233 |
| wikiData | Q105024976 |