(2S,5S,8R,13R,14S,15R)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one
| Internal ID | e352b9c3-dc57-4c6d-a9be-ca1350312763 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (2S,5S,8R,13R,14S,15R)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C4(C56C2CCC(C5OC3O4)C(=C)C6=O)O)O)O)C |
| SMILES (Isomeric) | CC1(CCC(C23[C@@H]1[C@@H]([C@]4([C@]56[C@H]2CC[C@H](C5OC3O4)C(=C)C6=O)O)O)O)C |
| InChI | InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)14(23)20(24)19(10,13(8)22)15(9)25-16(18)26-20/h9-12,14-16,21,23-24H,1,4-7H2,2-3H3/t9-,10-,11?,12+,14-,15?,16?,18?,19-,20-/m0/s1 |
| InChI Key | WHRDRHNMTIXZNY-YYPGDOLKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O6 |
| Molecular Weight | 362.40 g/mol |
| Exact Mass | 362.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 0.60 |
| There are no found synonyms. |
![2D Structure of (2S,5S,8R,13R,14S,15R)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/900e0a30-8640-11ee-a467-d524581375ee.jpg "2D Structure of (2S,5S,8R,13R,14S,15R)-13,14,19-trihydroxy-16,16-dimethyl-6-methylidene-10,12-dioxahexacyclo[9.8.0.01,15.02,8.05,9.08,13]nonadecan-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.14% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.12% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.17% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.53% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.01% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.60% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 89.32% | 93.67% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.59% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.99% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.85% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.28% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.90% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.87% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.30% | 95.38% |
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 adenolomus |
| Isodon japonicus |
| Isodon macrocalyx |
| Isodon rubescens |
| Isodon ternifolius |
| Isodon xerophilus |
| PubChem | 5320676 |
| LOTUS | LTS0160492 |
| wikiData | Q105305751 |