4-Hydroxy-3-[2-hydroxy-2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one
| Internal ID | 1b65948f-f561-46c2-b0da-efdd7cf55abe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | 4-hydroxy-3-[2-hydroxy-2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one |
| SMILES (Canonical) | CC1(C(CCC(=C)C1C(C=C2C(COC2=O)O)O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| SMILES (Isomeric) | CC1(C(CCC(=C)C1C(C=C2C(COC2=O)O)O)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3)C |
| InChI | InChI=1S/C30H46O8/c1-18-7-9-20(26(2,3)24(18)22(31)15-21-23(32)17-35-25(21)33)10-8-19-11-12-30(36-16-19)28(6)13-14-29(34,38-30)27(4,5)37-28/h15,19-20,22-24,31-32,34H,1,7-14,16-17H2,2-6H3 |
| InChI Key | QDAOKJJJYMWRBM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H46O8 |
| Molecular Weight | 534.70 g/mol |
| Exact Mass | 534.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of 4-Hydroxy-3-[2-hydroxy-2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/cb0f78f0-855b-11ee-aae4-09c4452eb0af.jpg "2D Structure of 4-Hydroxy-3-[2-hydroxy-2-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]ethylidene]oxolan-2-one")
| 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 | 98.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.58% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.41% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.48% | 95.56% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.30% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 87.88% | 83.57% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.49% | 100.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 84.57% | 92.51% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.43% | 89.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.21% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.21% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.54% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.07% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.86% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.74% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.53% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.32% | 97.50% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.26% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.86% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.01% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 162961945 |
| LOTUS | LTS0191513 |
| wikiData | Q105218697 |