[1',4',7-triacetyloxy-9'b-(acetyloxymethyl)-7'-methoxy-2',3,5'a,6,6',9-hexamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodec-3-ene-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl] benzoate
| Internal ID | 87ebbc24-04d9-461d-a36d-49de0c90545b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [1',4',7-triacetyloxy-9'b-(acetyloxymethyl)-7'-methoxy-2',3,5'a,6,6',9-hexamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodec-3-ene-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl] benzoate |
| SMILES (Canonical) | CC1C(C2(C3CC(=O)C(=C(C3(CC(C2C14C(=CC(C5(C46CC(CC5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)C)OC(=O)C)C)C)OC)COC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC1C(C2(C3CC(=O)C(=C(C3(CC(C2C14C(=CC(C5(C46CC(CC5OC(=O)C)(C(=O)O6)C)C)OC(=O)C7=CC=CC=C7)C)OC(=O)C)C)C)OC)COC(=O)C)OC(=O)C |
| InChI | InChI=1S/C46H56O14/c1-23-17-34(59-39(52)30-15-13-12-14-16-30)43(10)35(57-28(6)49)20-41(8)21-45(43,60-40(41)53)46(23)25(3)38(58-29(7)50)44(22-55-26(4)47)33-18-31(51)36(54-11)24(2)42(33,9)19-32(37(44)46)56-27(5)48/h12-17,25,32-35,37-38H,18-22H2,1-11H3 |
| InChI Key | JOTXPBFUMHLBIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C46H56O14 |
| Molecular Weight | 832.90 g/mol |
| Exact Mass | 832.36700646 g/mol |
| Topological Polar Surface Area (TPSA) | 184.00 Ų |
| XlogP | 5.10 |
| There are no found synonyms. |
![2D Structure of [1',4',7-triacetyloxy-9'b-(acetyloxymethyl)-7'-methoxy-2',3,5'a,6,6',9-hexamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodec-3-ene-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-5-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/85393500-8806-11ee-bfb3-8971441473f0.jpg "2D Structure of [1',4',7-triacetyloxy-9'b-(acetyloxymethyl)-7'-methoxy-2',3,5'a,6,6',9-hexamethyl-8',10-dioxospiro[11-oxatricyclo[7.2.1.01,6]dodec-3-ene-2,3'-2,3a,4,5,9,9a-hexahydro-1H-cyclopenta[a]naphthalene]-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 | 97.18% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.49% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.22% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.98% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.25% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 89.90% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.50% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.76% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.28% | 97.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.22% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.53% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.35% | 98.75% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 82.89% | 89.44% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.75% | 83.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.05% | 93.00% |
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.
| Ruptiliocarpon caracolito |
| PubChem | 75239096 |
| LOTUS | LTS0090185 |
| wikiData | Q105132529 |