(1S,2S,4R,6S,11R,12S,14S,17S,18R,21S)-17-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,18-dihydroxy-11,21-dimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one
| Internal ID | 0481cf55-ec9e-4fe5-b26e-547ff98b05f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1S,2S,4R,6S,11R,12S,14S,17S,18R,21S)-17-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,18-dihydroxy-11,21-dimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one |
| SMILES (Canonical) | CC1=C(C(=O)OC(C1)C2COC3(CC4C(CC5C6(C4(C(=O)C=CC6)C)O5)C7C3(C2(CC7)O)C)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)O[C@H](C1)[C@@H]2CO[C@]3(C[C@H]4[C@@H](C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)[C@H]7[C@]3([C@]2(CC7)O)C)O)C |
| InChI | InChI=1S/C28H36O7/c1-14-10-20(34-23(30)15(14)2)19-13-33-28(32)12-18-16(17-7-9-26(19,31)25(17,28)4)11-22-27(35-22)8-5-6-21(29)24(18,27)3/h5-6,16-20,22,31-32H,7-13H2,1-4H3/t16-,17-,18-,19-,20+,22+,24-,25-,26+,27+,28-/m0/s1 |
| InChI Key | JHGQZOZYOJZSAH-HCIPOQHFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H36O7 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 1.90 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4R,6S,11R,12S,14S,17S,18R,21S)-17-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,18-dihydroxy-11,21-dimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/4b2e6380-86cc-11ee-9a2d-936979ee5219.jpg "2D Structure of (1S,2S,4R,6S,11R,12S,14S,17S,18R,21S)-17-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14,18-dihydroxy-11,21-dimethyl-5,15-dioxahexacyclo[12.6.1.02,12.04,6.06,11.018,21]henicos-8-en-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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.09% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.38% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.64% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.66% | 94.75% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.50% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.73% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.45% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.72% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.13% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.07% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.72% | 91.19% |
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.
| Jaborosa caulescens |
| PubChem | 162935300 |
| LOTUS | LTS0226331 |
| wikiData | Q105127959 |