(1S,4R,5R,6R,8S,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylprop-1-enyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-ol
| Internal ID | 518ae3bf-1907-47bf-9380-c8ae1fc7639a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | (1S,4R,5R,6R,8S,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylprop-1-enyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H48O2/c1-18(2)14-20-15-19(3)25-21(32-20)16-28(7)23-9-8-22-26(4,5)24(31)10-11-29(22)17-30(23,29)13-12-27(25,28)6/h14,19-25,31H,8-13,15-17H2,1-7H3/t19-,20-,21+,22+,23+,24+,25+,27-,28+,29-,30+/m1/s1 |
| InChI Key | WNIWQBGWUYHKHJ-YEUULEBNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H48O2 |
| Molecular Weight | 440.70 g/mol |
| Exact Mass | 440.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,6R,8S,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylprop-1-enyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-ol](https://plantaedb.com/storage/docs/compounds/2023/11/74dd5090-856c-11ee-87c7-5367ab6e718b.jpg "2D Structure of (1S,4R,5R,6R,8S,10S,12S,13S,16R,18S,21R)-4,6,12,17,17-pentamethyl-8-(2-methylprop-1-enyl)-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-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 |
|---|---|---|---|---|
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 94.49% | 96.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.81% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.22% | 96.77% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.96% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.72% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.28% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.92% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.85% | 95.58% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.84% | 97.21% |
| CHEMBL204 | P00734 | Thrombin | 84.80% | 96.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.58% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.31% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.86% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.11% | 86.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.40% | 89.05% |
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.
| Lindheimera texana |
| PubChem | 162889835 |
| LOTUS | LTS0054795 |
| wikiData | Q105309112 |