(1S,4R,5R,8R,13R,14R,17S,18R,20S)-4,5,9,9,13-pentamethyl-20-propan-2-yl-19,21-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-one
| Internal ID | da6385df-d4e3-43b7-bf9b-487764432120 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans |
| IUPAC Name | (1S,4R,5R,8R,13R,14R,17S,18R,20S)-4,5,9,9,13-pentamethyl-20-propan-2-yl-19,21-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-one |
| SMILES (Canonical) | CC(C)C12CCC3(CCC4(C(C3O1)CCC5C4(CCC6C5(CCC(=O)C6(C)C)C)C)C)CO2 |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@@]3(CC[C@@]4([C@@H]([C@H]3O1)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C)CO2 |
| InChI | InChI=1S/C30H48O3/c1-19(2)30-17-16-29(18-32-30)15-14-27(6)20(24(29)33-30)8-9-22-26(5)12-11-23(31)25(3,4)21(26)10-13-28(22,27)7/h19-22,24H,8-18H2,1-7H3/t20-,21+,22-,24-,26+,27-,28-,29+,30+/m1/s1 |
| InChI Key | KPGLSDWWUAAHSQ-QVMOCHCMSA-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) | 35.50 Ų |
| XlogP | 7.40 |
| There are no found synonyms. |
![2D Structure of (1S,4R,5R,8R,13R,14R,17S,18R,20S)-4,5,9,9,13-pentamethyl-20-propan-2-yl-19,21-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/66671100-8577-11ee-a341-334e7f0c8b65.jpg "2D Structure of (1S,4R,5R,8R,13R,14R,17S,18R,20S)-4,5,9,9,13-pentamethyl-20-propan-2-yl-19,21-dioxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracosan-10-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 | 94.14% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.28% | 94.75% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.90% | 95.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 92.54% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.67% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.41% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.42% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.25% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.03% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.91% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.93% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.20% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.15% | 90.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.06% | 96.38% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.79% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.32% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.01% | 92.62% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.59% | 95.34% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 81.85% | 92.98% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.17% | 95.38% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.18% | 85.11% |
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.
| Ekebergia capensis |
| PubChem | 24801242 |
| LOTUS | LTS0121575 |
| wikiData | Q105144170 |