[(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate
| Internal ID | da7a5f7b-fbb7-4d97-9306-ecb4105b158a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate |
| SMILES (Canonical) | CC1=CCCC2C1(C(C(C(C2(C)C(CC3=CC(=O)OC3)OC(=O)C)(C)O)O)OC(=O)C4=CC=CC=C4)C |
| SMILES (Isomeric) | CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=CC(=O)OC3)OC(=O)C)(C)O)O)OC(=O)C4=CC=CC=C4)C |
| InChI | InChI=1S/C29H36O8/c1-17-10-9-13-21-27(17,3)25(37-26(33)20-11-7-6-8-12-20)24(32)29(5,34)28(21,4)22(36-18(2)30)14-19-15-23(31)35-16-19/h6-8,10-12,15,21-22,24-25,32,34H,9,13-14,16H2,1-5H3/t21-,22-,24-,25-,27-,28-,29-/m0/s1 |
| InChI Key | ZKHBROAKTHLSDB-XMHNGFDVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H36O8 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fff6e570-862b-11ee-8190-414cddbbefd2.jpg "2D Structure of [(1R,2S,3R,4S,4aS,8aR)-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-2,3-dihydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.07% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.84% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.36% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.40% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.17% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.05% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.21% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.55% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.86% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 85.04% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.90% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.32% | 85.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.97% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.29% | 97.21% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.16% | 96.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.01% | 97.14% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.73% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.35% | 98.75% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.09% | 81.11% |
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.
| Scutellaria barbata |
| PubChem | 122177451 |
| LOTUS | LTS0110740 |
| wikiData | Q105378452 |