[(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-3,3a,4,5,6,8,10a-heptahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate
| Internal ID | ef7ba5a0-24b2-4dee-a4a3-1c009eb9e91b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Rhamnofolane and daphnane diterpenoids |
| IUPAC Name | [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-3,3a,4,5,6,8,10a-heptahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate |
| SMILES (Canonical) | CC1CC2C3(C(CC(C(C3C(C(C(C2(C1O)O)O)(CO)O)O)OC(=O)C4=CC=CC=C4)(C(=C)C)O)C)O |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@]3([C@@H](C[C@]([C@@H]([C@@H]3[C@@H]([C@@]([C@H]([C@@]2([C@H]1O)O)O)(CO)O)O)OC(=O)C4=CC=CC=C4)(C(=C)C)O)C)O |
| InChI | InChI=1S/C27H38O10/c1-13(2)24(33)11-15(4)26(35)17-10-14(3)19(29)27(17,36)23(32)25(34,12-28)20(30)18(26)21(24)37-22(31)16-8-6-5-7-9-16/h5-9,14-15,17-21,23,28-30,32-36H,1,10-12H2,2-4H3/t14-,15+,17-,18-,19-,20-,21+,23+,24+,25+,26-,27+/m0/s1 |
| InChI Key | LYDJBNQEPICXNM-ZJJONBAYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H38O10 |
| Molecular Weight | 522.60 g/mol |
| Exact Mass | 522.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 188.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-3,3a,4,5,6,8,10a-heptahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4963f600-8629-11ee-86cb-216c1e249f4f.jpg "2D Structure of [(2S,3S,3aR,4S,5R,6S,6aS,7R,8R,10R,10aR,10bS)-3,3a,4,5,6,8,10a-heptahydroxy-5-(hydroxymethyl)-2,10-dimethyl-8-prop-1-en-2-yl-1,2,3,4,6,6a,7,9,10,10b-decahydrobenzo[e]azulen-7-yl] 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.91% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.45% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.20% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.36% | 91.19% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.78% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.32% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.06% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.34% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.14% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.72% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.10% | 98.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.74% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
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 | 163034537 |
| LOTUS | LTS0272391 |
| wikiData | Q105159239 |