(4-Hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate
| Internal ID | c8750676-d120-4a7b-ac6f-9099e88fffa9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids |
| IUPAC Name | (4-hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate |
| SMILES (Canonical) | CC1C2CC(=O)OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)O)C)C |
| SMILES (Isomeric) | CC1C2CC(=O)OC3C2(C(C(C1OC)OC(=O)C4=CC5=C(C=C4)OCO5)C6(C(C3)CCC(C6=O)O)C)C |
| InChI | InChI=1S/C28H34O9/c1-13-16-11-21(30)36-20-10-15-6-7-17(29)25(31)27(15,2)24(28(16,20)3)23(22(13)33-4)37-26(32)14-5-8-18-19(9-14)35-12-34-18/h5,8-9,13,15-17,20,22-24,29H,6-7,10-12H2,1-4H3 |
| InChI Key | LTWXTBMMHUDLGU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O9 |
| Molecular Weight | 514.60 g/mol |
| Exact Mass | 514.22028266 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of (4-Hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/ac083bf0-8604-11ee-8718-8d09afe75d0e.jpg "2D Structure of (4-Hydroxy-15-methoxy-2,14,17-trimethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-16-yl) 1,3-benzodioxole-5-carboxylate")
| 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 | 97.42% | 91.49% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.22% | 94.80% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.84% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.82% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.97% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.90% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.76% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.35% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.20% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.98% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.71% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.18% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.74% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.78% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.44% | 92.62% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.35% | 83.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 82.74% | 92.51% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 82.15% | 96.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.03% | 82.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.98% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.89% | 91.07% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.72% | 90.24% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.37% | 85.30% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.23% | 97.14% |
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.
| Picrasma javanica |
| PubChem | 163192406 |
| LOTUS | LTS0207650 |
| wikiData | Q105157240 |