[(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
| Internal ID | e2e68f07-a967-4812-8241-18622cbde851 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2CC3(C1C4(CC(C(C(C4C(C3OC(=O)C)O)(C)C)OC(=O)C)O)C)C(C2=C)O |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2C[C@]3([C@@H]1[C@@]4(C[C@@H]([C@@H](C([C@H]4[C@H]([C@@H]3OC(=O)C)O)(C)C)OC(=O)C)O)C)[C@@H](C2=C)O |
| InChI | InChI=1S/C26H38O9/c1-11-15-8-17(33-12(2)27)19-25(7)10-16(30)22(34-13(3)28)24(5,6)20(25)18(31)23(35-14(4)29)26(19,9-15)21(11)32/h15-23,30-32H,1,8-10H2,2-7H3/t15-,16+,17+,18-,19+,20-,21-,22+,23+,25+,26+/m1/s1 |
| InChI Key | ZWOHEZHBBSKLMQ-QSQMGKGMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/93e7c820-85da-11ee-a076-73900ff40e01.jpg "2D Structure of [(1S,2R,3R,4S,6R,7S,9R,10S,11S,13S,15R)-2,6-diacetyloxy-3,7,15-trihydroxy-5,5,9-trimethyl-14-methylidene-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.44% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.43% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.62% | 91.07% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.61% | 82.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.69% | 94.33% |
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.
| Isodon angustifolius |
| PubChem | 10577145 |
| LOTUS | LTS0070258 |
| wikiData | Q105385065 |