(1R,4R,5R,8R,10S,13R,14R,17R,18R,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one
| Internal ID | 387efd82-556a-4a02-8980-f37d9443beb1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one |
| SMILES (Canonical) | CC(=C)C1C2CC3(C1C4CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)C)C(=O)O2 |
| SMILES (Isomeric) | CC(=C)[C@@H]1[C@@H]2C[C@]3([C@@H]1[C@H]4CC[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(CC3)C)C)(C)C)O)C)C(=O)O2 |
| InChI | InChI=1S/C30H46O3/c1-17(2)23-19-16-30(25(32)33-19)15-14-28(6)18(24(23)30)8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-29(21,28)7/h18-24,31H,1,8-16H2,2-7H3/t18-,19+,20+,21-,22+,23-,24-,27+,28-,29-,30-/m1/s1 |
| InChI Key | XRJXVZNUDDYRNJ-BFAQFJNCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-one](https://plantaedb.com/storage/docs/compounds/2023/11/d554dd80-872c-11ee-99e6-776b772212c1.jpg "2D Structure of (1R,4R,5R,8R,10S,13R,14R,17R,18R,19R,20S)-10-hydroxy-4,5,9,9,13-pentamethyl-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-22-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 |
|---|---|---|---|---|
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.23% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.87% | 96.09% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 86.96% | 90.48% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.63% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.83% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.70% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.05% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.99% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.77% | 95.89% |
| CHEMBL204 | P00734 | Thrombin | 83.47% | 96.01% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.47% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.33% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.36% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.92% | 97.09% |
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.
| Stenocereus eruca |
| PubChem | 162980440 |
| LOTUS | LTS0207885 |
| wikiData | Q105340525 |