9',10',13,14,15',18',19,22-Octahydroxy-12',12',16,16-tetramethylspiro[10,21-dioxahexacyclo[11.6.2.15,12.01,15.02,12.06,11]docos-6(11)-ene-9,6'-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane]-7'-one
| Internal ID | 0fac258d-a1bb-4113-81fa-63048554dfe9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 9',10',13,14,15',18',19,22-octahydroxy-12',12',16,16-tetramethylspiro[10,21-dioxahexacyclo[11.6.2.15,12.01,15.02,12.06,11]docos-6(11)-ene-9,6'-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane]-7'-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C6=C5OC7(CC6)C8CCC9C12COC(C9(C8O)C7=O)(C(C1C(CCC2O)(C)C)O)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C6=C5OC7(CC6)C8CCC9C12COC(C9(C8O)C7=O)(C(C1C(CCC2O)(C)C)O)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C40H56O12/c1-32(2)12-10-22(41)34-15-50-39(48,28(45)24(32)34)37-20(34)7-5-17(26(37)43)18-9-14-36(52-30(18)37)19-6-8-21-35-16-51-40(49,38(21,27(19)44)31(36)47)29(46)25(35)33(3,4)13-11-23(35)42/h17,19-29,41-46,48-49H,5-16H2,1-4H3 |
| InChI Key | BWQCRBHKMOPWIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H56O12 |
| Molecular Weight | 728.90 g/mol |
| Exact Mass | 728.37717722 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of 9',10',13,14,15',18',19,22-Octahydroxy-12',12',16,16-tetramethylspiro[10,21-dioxahexacyclo[11.6.2.15,12.01,15.02,12.06,11]docos-6(11)-ene-9,6'-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane]-7'-one](https://plantaedb.com/storage/docs/compounds/2023/11/d6724820-8651-11ee-9792-e58afb8914ba.jpg "2D Structure of 9',10',13,14,15',18',19,22-Octahydroxy-12',12',16,16-tetramethylspiro[10,21-dioxahexacyclo[11.6.2.15,12.01,15.02,12.06,11]docos-6(11)-ene-9,6'-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane]-7'-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 | 94.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.21% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.69% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.08% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.38% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.37% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.24% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.15% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.87% | 90.17% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.17% | 98.46% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.13% | 91.19% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.09% | 97.50% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.06% | 96.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.26% | 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.
To see more specific details click the taxa you are interested in.
| Isodon rubescens |
| PubChem | 73047018 |
| LOTUS | LTS0141463 |
| wikiData | Q104947517 |