(1S,4R,5R,10S,13R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol
| Internal ID | 326546be-1725-457b-935b-4b5d8548e09c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,4R,5R,10S,13R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol |
| SMILES (Canonical) | CC1COC23CCC1C2C4CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C)O)C |
| SMILES (Isomeric) | C[C@H]1CO[C@]23CC[C@@H]1C2C4CCC5[C@]6(CC[C@@H](C(C6CC[C@]5([C@@]4(CC3)C)C)(C)C)O)C |
| InChI | InChI=1S/C29H48O2/c1-18-17-31-29-14-9-19(18)24(29)20-7-8-22-26(4)12-11-23(30)25(2,3)21(26)10-13-28(22,6)27(20,5)15-16-29/h18-24,30H,7-17H2,1-6H3/t18-,19-,20?,21?,22?,23-,24?,26-,27+,28+,29-/m0/s1 |
| InChI Key | BRAPVSGNVTYIBT-JOUGXTTBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,10S,13R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol](https://plantaedb.com/storage/docs/compounds/2023/11/f3c026f0-86e6-11ee-8d8a-d3dc8666d67c.jpg "2D Structure of (1S,4R,5R,10S,13R,19S,20R)-4,5,9,9,13,20-hexamethyl-22-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 92.91% | 95.58% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 91.85% | 95.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.62% | 92.94% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.56% | 89.05% |
| CHEMBL204 | P00734 | Thrombin | 91.20% | 96.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.99% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.74% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.45% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.85% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.03% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.88% | 96.61% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 84.27% | 95.92% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.07% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.90% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.82% | 95.50% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.50% | 97.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.82% | 99.18% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 80.60% | 95.42% |
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.
| Melaleuca ericifolia |
| PubChem | 162872511 |
| LOTUS | LTS0184704 |
| wikiData | Q104944664 |