(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-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-5-one
| Internal ID | c31f286d-d7f3-4544-ac1c-c78b35ca115f |
| 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)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-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-5-one |
| SMILES (Canonical) | CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@]2([C@H]3[C@H]4[C@]1([C@@H]5C=C(C(=O)[C@]5([C@@H]([C@@]6([C@H]4O6)CO)O)O)C)O[C@](O3)(O2)C7=CC=CC=C7)C(=C)C)O |
| InChI | InChI=1S/C27H30O9/c1-12(2)25-19(30)14(4)26-16-10-13(3)18(29)24(16,32)22(31)23(11-28)20(33-23)17(26)21(25)34-27(35-25,36-26)15-8-6-5-7-9-15/h5-10,14,16-17,19-22,28,30-32H,1,11H2,2-4H3/t14-,16-,17+,19-,20+,21-,22-,23+,24-,25+,26+,27-/m1/s1 |
| InChI Key | ATCCMDINGQUBOE-OPUBXVQGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O9 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-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-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/c5403910-857e-11ee-9cff-077f399f6eb4.jpg "2D Structure of (1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-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-5-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 | 97.09% | 85.14% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.40% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.23% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.78% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.90% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.85% | 91.49% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.66% | 94.75% |
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 mezereum |
| PubChem | 162931401 |
| LOTUS | LTS0184408 |
| wikiData | Q104918289 |