(2,2',2',9,13-Pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl) acetate
| Internal ID | 22bf94c6-5863-4515-863f-d50cf67f01b3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (2,2',2',9,13-pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl) acetate |
| SMILES (Canonical) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CCC5(C3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)OC(=O)C)C |
| SMILES (Isomeric) | CC1C23C(=O)OC4(C(C5(O2)C(=C)C6(CCC5(C3(C4=C)C(=O)O1)C)C=CC(=O)OC6(C)C)OC(=O)C)C |
| InChI | InChI=1S/C27H30O9/c1-13-23(8)18(33-16(4)28)26-14(2)24(10-9-17(29)34-21(24,5)6)12-11-22(26,7)25(13)19(30)32-15(3)27(25,36-26)20(31)35-23/h9-10,15,18H,1-2,11-12H2,3-8H3 |
| InChI Key | UMCNDSVRNDMSEX-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O9 |
| Molecular Weight | 498.50 g/mol |
| Exact Mass | 498.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2,2',2',9,13-Pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/8a2e97a0-86e9-11ee-9e3f-c7797396ff08.jpg "2D Structure of (2,2',2',9,13-Pentamethyl-6,16-dimethylidene-6',11,15-trioxospiro[10,14,17-trioxapentacyclo[7.6.1.17,12.01,12.02,7]heptadecane-5,3'-pyran]-8-yl) acetate")
| 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 | 95.82% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.04% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.21% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.83% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.66% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.05% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.94% | 94.45% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.56% | 85.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.23% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.23% | 97.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.22% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.49% | 86.33% |
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.
| Aegiceras corniculatum |
| PubChem | 74105529 |
| LOTUS | LTS0217092 |
| wikiData | Q105275482 |