[(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate
| Internal ID | ce554fc0-52cd-44aa-ab8b-03825dfd0057 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate |
| SMILES (Canonical) | CC1CC2(C=CC(=O)C(=C2)OC)C3=C(C4=C(C=C3C(C1C)OC(=O)C5=CC=CC=C5)OCO4)OC |
| SMILES (Isomeric) | C[C@@H]1C[C@@]2(C=CC(=O)C(=C2)OC)C3=C(C4=C(C=C3[C@H]([C@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC |
| InChI | InChI=1S/C28H28O7/c1-16-13-28(11-10-20(29)22(14-28)31-3)23-19(12-21-25(26(23)32-4)34-15-33-21)24(17(16)2)35-27(30)18-8-6-5-7-9-18/h5-12,14,16-17,24H,13,15H2,1-4H3/t16-,17+,24+,28-/m1/s1 |
| InChI Key | WPXTWXJHZNOHEL-ZTTIHPMTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O7 |
| Molecular Weight | 476.50 g/mol |
| Exact Mass | 476.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 80.30 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/46478730-85b2-11ee-a2ec-7bb5e40363e1.jpg "2D Structure of [(5S,6S,7R,9S)-1',10-dimethoxy-6,7-dimethyl-6'-oxospiro[5,6,7,8-tetrahydrocyclohepta[f][1,3]benzodioxole-9,3'-cyclohexa-1,4-diene]-5-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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.78% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.56% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 97.30% | 96.77% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.11% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.22% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.27% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.34% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.10% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.46% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.88% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.57% | 97.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.35% | 83.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.64% | 85.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.59% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.30% | 94.80% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.30% | 95.50% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.89% | 90.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.83% | 93.99% |
| CHEMBL5028 | O14672 | ADAM10 | 81.08% | 97.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.41% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.34% | 87.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.04% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.03% | 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.
| Eupomatia laurina |
| PubChem | 162967604 |
| LOTUS | LTS0038097 |
| wikiData | Q105310256 |