[(1R,3R,5S,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate
Internal ID | 932eb831-c13c-4ca6-8134-6effa4d856b6 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1R,3R,5S,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate |
SMILES (Canonical) | CC12CC(OC3C1C(C(C(C2(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)(C(=C)CC3)C)(C6=CC(=O)OC6)O |
SMILES (Isomeric) | C[C@]12C[C@@](O[C@H]3[C@H]1[C@@]([C@H]([C@@H]([C@]2(C)O)OC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)(C(=C)CC3)C)(C6=CC(=O)OC6)O |
InChI | InChI=1S/C34H36O9/c1-20-15-16-24-26-31(2,19-34(39,43-24)23-17-25(35)40-18-23)33(4,38)28(42-30(37)22-13-9-6-10-14-22)27(32(20,26)3)41-29(36)21-11-7-5-8-12-21/h5-14,17,24,26-28,38-39H,1,15-16,18-19H2,2-4H3/t24-,26-,27+,28+,31+,32+,33+,34-/m1/s1 |
InChI Key | RZWPWVLVPPZVMK-BXYXWJHBSA-N |
Popularity | 0 references in papers |
Molecular Formula | C34H36O9 |
Molecular Weight | 588.60 g/mol |
Exact Mass | 588.23593272 g/mol |
Topological Polar Surface Area (TPSA) | 129.00 Ų |
XlogP | 3.80 |
There are no found synonyms. |
![2D Structure of [(1R,3R,5S,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate 2D Structure of [(1R,3R,5S,6R,7S,8R,9R,13S)-7-benzoyloxy-3,6-dihydroxy-5,6,9-trimethyl-10-methylidene-3-(5-oxo-2H-furan-3-yl)-2-oxatricyclo[7.3.1.05,13]tridecan-8-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/48513f20-8556-11ee-8b2d-f18cf5c58698.jpg)
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 |
---|---|---|---|---|
CHEMBL1951 | P21397 | Monoamine oxidase A | 97.31% | 91.49% |
CHEMBL2581 | P07339 | Cathepsin D | 95.70% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.48% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.84% | 99.23% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.52% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.65% | 96.09% |
CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.40% | 83.00% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.29% | 85.14% |
CHEMBL5028 | O14672 | ADAM10 | 84.71% | 97.50% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.50% | 90.17% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.42% | 91.19% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.88% | 97.14% |
CHEMBL2535 | P11166 | Glucose transporter | 81.61% | 98.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.92% | 97.09% |
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 pontica |
PubChem | 162921180 |
LOTUS | LTS0271184 |
wikiData | Q105248662 |