methyl (3S,4aS,5R,6R,6aS,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
| Internal ID | fc5187e4-2154-4a1f-8bd3-e3d24a272cd4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (3S,4aS,5R,6R,6aS,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H36O9/c1-16(31)38-24-23-19(15-20-18(12-14-37-20)22(23)27(34)36-5)29(4)13-11-21(28(2,3)30(29,35)25(24)32)39-26(33)17-9-7-6-8-10-17/h6-10,12,14,19,21-25,32,35H,11,13,15H2,1-5H3/t19-,21-,22+,23-,24+,25+,29+,30+/m0/s1 |
| InChI Key | YDLIYKIYHNWUMX-KQYGWRDBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H36O9 |
| Molecular Weight | 540.60 g/mol |
| Exact Mass | 540.23593272 g/mol |
| Topological Polar Surface Area (TPSA) | 133.00 Ų |
| XlogP | 3.70 |
| There are no found synonyms. |
![2D Structure of methyl (3S,4aS,5R,6R,6aS,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b6e08ee0-8485-11ee-976a-81a754d3c911.jpg "2D Structure of methyl (3S,4aS,5R,6R,6aS,7S,11aS,11bR)-6-acetyloxy-3-benzoyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.08% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.92% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.46% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.43% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.04% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 91.48% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.58% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.52% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.39% | 97.14% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 86.35% | 89.44% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.84% | 81.11% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.75% | 92.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.08% | 90.17% |
| CHEMBL5028 | O14672 | ADAM10 | 83.89% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.59% | 93.04% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.47% | 94.08% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.38% | 83.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.08% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.56% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.32% | 100.00% |
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.
| Caesalpinia pulcherrima |
| PubChem | 134844448 |
| LOTUS | LTS0213546 |
| wikiData | Q105346807 |