[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate
| Internal ID | 537fc452-b095-4e15-a2ef-f8c0383affba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate |
| SMILES (Canonical) | CCCC=CC=CC=CC12OC3C4C5C(O5)(C(C6(C(C4(O1)C(C(C3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO |
| SMILES (Isomeric) | CCC/C=C/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C)C)C=C(C6=O)C)O)O)CO |
| InChI | InChI=1S/C32H40O10/c1-7-8-9-10-11-12-13-14-29-40-26-22-25-28(16-33,39-25)27(36)30(37)21(15-18(4)23(30)35)32(22,42-29)19(5)24(38-20(6)34)31(26,41-29)17(2)3/h9-15,19,21-22,24-27,33,36-37H,2,7-8,16H2,1,3-6H3/b10-9+,12-11+,14-13+/t19-,21-,22+,24-,25+,26-,27-,28+,29-,30-,31+,32+/m1/s1 |
| InChI Key | VJELPTFOTXKQJX-ROTRNVGISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H40O10 |
| Molecular Weight | 584.70 g/mol |
| Exact Mass | 584.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8fc1da10-859e-11ee-9c6f-65318acd5587.jpg "2D Structure of [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.00% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.27% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.51% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.54% | 94.80% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 89.30% | 92.32% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.04% | 91.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.32% | 96.90% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.21% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.02% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.71% | 90.08% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.29% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.33% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.96% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.47% | 95.56% |
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.
| Daphne acutiloba |
| Daphne genkwa |
| PubChem | 162890097 |
| LOTUS | LTS0160090 |
| wikiData | Q105287182 |