(1R,2S,5S,8S,9S,11R,15S,16R,17R)-9,15,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione
| Internal ID | de00f2ca-4295-43ef-aaea-ae3e19f5cff1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,5S,8S,9S,11R,15S,16R,17R)-9,15,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione |
| SMILES (Canonical) | CC1(CCC(C23C1C(=O)C(C2O)(C45C3CCC(C4O)C(=C)C5=O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@@]23[C@@H]1C(=O)[C@@]([C@@H]2O)([C@]45[C@H]3CC[C@H]([C@H]4O)C(=C)C5=O)O)O)C |
| InChI | InChI=1S/C20H26O6/c1-8-9-4-5-10-18-11(21)6-7-17(2,3)12(18)15(24)20(26,16(18)25)19(10,13(8)22)14(9)23/h9-12,14,16,21,23,25-26H,1,4-7H2,2-3H3/t9-,10-,11-,12+,14+,16+,18-,19-,20+/m0/s1 |
| InChI Key | DKCVBBVKNKWOEQ-VXHVTYKYSA-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) | 115.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,8S,9S,11R,15S,16R,17R)-9,15,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/840bc740-865c-11ee-bcc1-e3d952fc990d.jpg "2D Structure of (1R,2S,5S,8S,9S,11R,15S,16R,17R)-9,15,16,17-tetrahydroxy-12,12-dimethyl-6-methylidenepentacyclo[7.6.1.15,8.01,11.02,8]heptadecane-7,10-dione")
| 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 | 99.71% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.48% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.09% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.62% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.08% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.36% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.84% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.42% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.55% | 97.05% |
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 | 163071096 |
| LOTUS | LTS0139207 |
| wikiData | Q104983025 |