[(1S,3R,4S,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] (2S,3R)-3-hydroxy-2-methylbutanoate
| Internal ID | 0d746b4d-cc42-43ce-9b37-577fe98d47a0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | [(1S,3R,4S,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] (2S,3R)-3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC(C(C)O)C(=O)OC1C2CCC3C1(CC(C4(C(C3(C)O)C5C(C4(C)C)O5)O)O)CC2(C)O |
| SMILES (Isomeric) | C[C@@H]([C@@H](C)O)C(=O)O[C@@H]1[C@H]2CC[C@@H]3[C@]1(C[C@H]([C@@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)O)C[C@@]2(C)O |
| InChI | InChI=1S/C25H40O8/c1-11(12(2)26)20(28)33-18-13-7-8-14-23(6,30)17-16-19(32-16)21(3,4)25(17,31)15(27)9-24(14,18)10-22(13,5)29/h11-19,26-27,29-31H,7-10H2,1-6H3/t11-,12+,13+,14-,15+,16-,17-,18+,19-,22+,23+,24-,25-/m0/s1 |
| InChI Key | IJNCLRKOVHEQGU-MNWJJGSNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O8 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,4S,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] (2S,3R)-3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/59820540-8614-11ee-8d22-f3dc87acbe20.jpg "2D Structure of [(1S,3R,4S,6R,8S,9S,10R,11R,14R,15R,17R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] (2S,3R)-3-hydroxy-2-methylbutanoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.29% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.08% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.26% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.81% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.77% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.78% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.09% | 98.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.58% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.46% | 91.19% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 88.12% | 82.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.07% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.78% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.69% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.52% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.96% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.22% | 85.31% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.92% | 89.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.45% | 95.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.37% | 95.69% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.91% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
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.
| Craibiodendron henryi |
| PubChem | 163186459 |
| LOTUS | LTS0125201 |
| wikiData | Q105114011 |