6,9,10,15,18-Pentahydroxy-12,12-dimethyl-6-[2-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)ethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | ffec856b-2a6b-425b-a7ff-fd7499338903 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6,9,10,15,18-pentahydroxy-12,12-dimethyl-6-[2-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)ethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(C5=O)CCC6(C7CCC8C91COC(C8(C7O)C6=O)(C(C9C(CCC1O)(C)C)O)O)O)(OC3)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC(C23C1C(C(C45C2CCC(C4O)C(C5=O)CCC6(C7CCC8C91COC(C8(C7O)C6=O)(C(C9C(CCC1O)(C)C)O)O)O)(OC3)O)O)O)C |
| InChI | InChI=1S/C40H58O13/c1-32(2)12-10-22(41)34-15-52-39(50,29(46)24(32)34)37-20(34)7-5-17(26(37)43)18(27(37)44)9-14-36(49)19-6-8-21-35-16-53-40(51,38(21,28(19)45)31(36)48)30(47)25(35)33(3,4)13-11-23(35)42/h17-26,28-30,41-43,45-47,49-51H,5-16H2,1-4H3 |
| InChI Key | ICXLKYKYAQEWTQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H58O13 |
| Molecular Weight | 746.90 g/mol |
| Exact Mass | 746.38774190 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of 6,9,10,15,18-Pentahydroxy-12,12-dimethyl-6-[2-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)ethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/ec64aaa0-865c-11ee-8f13-bf32055d5277.jpg "2D Structure of 6,9,10,15,18-Pentahydroxy-12,12-dimethyl-6-[2-(9,10,15,18-tetrahydroxy-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl)ethyl]-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-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 | 96.83% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.25% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.96% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.43% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.37% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.18% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.16% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.77% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.70% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.17% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.55% | 96.43% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.40% | 97.28% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.05% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.07% | 97.25% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.50% | 98.59% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.13% | 96.61% |
| CHEMBL4683 | Q12884 | Fibroblast activation protein alpha | 81.63% | 93.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.46% | 94.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.38% | 90.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.11% | 96.95% |
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 | 73073304 |
| LOTUS | LTS0145816 |
| wikiData | Q105111218 |