[(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate
| Internal ID | 24f9e63d-84c8-4768-a283-039d98004a1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate |
| SMILES (Canonical) | CC1CC2C34C(CC5(C(C3C(C(C(C2(C1O)O)O)(COC(=O)C6=CC=CC=C6)O)O)OC(O5)(O4)C7=CC=CC=C7)C(=C)C)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@@]34[C@@H](C[C@]5([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(COC(=O)C6=CC=CC=C6)O)O)O[C@](O5)(O4)C7=CC=CC=C7)C(=C)C)C |
| InChI | InChI=1S/C34H40O10/c1-18(2)31-16-20(4)33-23-15-19(3)25(35)32(23,40)29(38)30(39,17-41-28(37)21-11-7-5-8-12-21)26(36)24(33)27(31)42-34(43-31,44-33)22-13-9-6-10-14-22/h5-14,19-20,23-27,29,35-36,38-40H,1,15-17H2,2-4H3/t19-,20+,23+,24-,25-,26-,27+,29+,30+,31+,32+,33-,34+/m0/s1 |
| InChI Key | GJDBMFKJSZJSLK-HMJGELIXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H40O10 |
| Molecular Weight | 608.70 g/mol |
| Exact Mass | 608.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/ecd87360-835e-11ee-95f9-9fd733812f1e.jpg "2D Structure of [(1R,2R,4S,5S,6R,7S,8R,9S,10S,11R,13S,15R,17R)-5,6,7,8,9-pentahydroxy-4,17-dimethyl-13-phenyl-15-prop-1-en-2-yl-12,14,18-trioxapentacyclo[11.4.1.01,10.02,6.011,15]octadecan-8-yl]methyl benzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.23% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.02% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.37% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.53% | 94.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.34% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.73% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.42% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 85.52% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.31% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.76% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.49% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.30% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.42% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.39% | 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 genkwa |
| PubChem | 163047631 |
| LOTUS | LTS0087973 |
| wikiData | Q105009342 |