[(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate
| Internal ID | b431d697-3cc3-43b0-8e5f-707c01900d0c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives |
| IUPAC Name | [(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate |
| SMILES (Canonical) | CC1CC(OC1=O)C2C(C3CC(C4(C3(O2)CCC5(C4C(CC6C(OC7C6(C5)OC(=O)C7)(C)C)OC(=O)C)O)C)O)C |
| SMILES (Isomeric) | C[C@H]1C[C@H](OC1=O)[C@@H]2[C@H]([C@H]3C[C@@H]([C@]4([C@]3(O2)CC[C@]5([C@H]4[C@@H](C[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)OC(=O)C)O)C)O)C |
| InChI | InChI=1S/C31H44O10/c1-14-9-18(38-26(14)35)24-15(2)17-10-21(33)28(6)25-19(37-16(3)32)11-20-27(4,5)39-22-12-23(34)40-30(20,22)13-29(25,36)7-8-31(17,28)41-24/h14-15,17-22,24-25,33,36H,7-13H2,1-6H3/t14-,15-,17+,18-,19+,20-,21-,22+,24-,25-,28+,29-,30+,31-/m0/s1 |
| InChI Key | TYIFGMPLIUCLBI-YTBVGNRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H44O10 |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/61ac0480-85f4-11ee-884f-a74cc4a0fd15.jpg "2D Structure of [(1S,3R,7R,10S,12R,13R,14S,15S,17R,18S,19S,21S)-1,15-dihydroxy-9,9,14,18-tetramethyl-19-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]-5-oxo-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricosan-12-yl] acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.20% | 85.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 94.64% | 93.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.34% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.18% | 97.25% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.46% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.72% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.05% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.83% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.98% | 89.00% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.58% | 97.28% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.53% | 96.61% |
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.
| Kadsura coccinea |
| PubChem | 163007503 |
| LOTUS | LTS0158973 |
| wikiData | Q105267349 |