[(1S,3S,4aS,6S,6aS,7R,8R,10aS,10bS)-1,8-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate
| Internal ID | dcf7caa7-872a-46d0-be93-174e72d0986c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(1S,3S,4aS,6S,6aS,7R,8R,10aS,10bS)-1,8-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H40O10/c1-18(32)38-22-13-12-21-28(4)24(39-19(2)33)15-31(16-25(34)37-17-31)41-27(28,3)14-23(29(21,5)30(22,6)36)40-26(35)20-10-8-7-9-11-20/h7-11,21-24,36H,12-17H2,1-6H3/t21-,22-,23+,24+,27+,28+,29+,30+,31+/m1/s1 |
| InChI Key | DTKKSSLPDMHZNH-XSAXYVJJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H40O10 |
| Molecular Weight | 572.60 g/mol |
| Exact Mass | 572.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.20 |
| There are no found synonyms. |
![2D Structure of [(1S,3S,4aS,6S,6aS,7R,8R,10aS,10bS)-1,8-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/f8f3b420-8641-11ee-aefa-e76f07a6e7b9.jpg "2D Structure of [(1S,3S,4aS,6S,6aS,7R,8R,10aS,10bS)-1,8-diacetyloxy-7-hydroxy-4a,6a,7,10b-tetramethyl-2'-oxospiro[1,2,5,6,8,9,10,10a-octahydrobenzo[f]chromene-3,4'-oxolane]-6-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 | 95.32% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.54% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.86% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.65% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.45% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.23% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.64% | 91.19% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.41% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.86% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.66% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.66% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.97% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.85% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.64% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.14% | 83.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.86% | 94.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.08% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 81.69% | 97.50% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.10% | 94.23% |
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.
| There are no matching plants. |
| PubChem | 13890624 |
| LOTUS | LTS0239600 |
| wikiData | Q104988841 |