(1R,2S,3R,5S,8R,9S,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | d64b7705-01f5-4ca6-99e2-0c572c46e7ae |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,3R,5S,8R,9S,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCCC23C1C(C(C45C2C(CC(C4O)C(=C)C5=O)O)(OC3)O)O)C |
| SMILES (Isomeric) | CC1(CCC[C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@@H](C[C@H]([C@H]4O)C(=C)C5=O)O)(OC3)O)O)C |
| InChI | InChI=1S/C20H28O6/c1-9-10-7-11(21)12-18-6-4-5-17(2,3)13(18)16(24)20(25,26-8-18)19(12,14(9)22)15(10)23/h10-13,15-16,21,23-25H,1,4-8H2,2-3H3/t10-,11+,12-,13+,15+,16-,18+,19-,20+/m0/s1 |
| InChI Key | AOUAZUQTHDBROH-KJKVQUAFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O6 |
| Molecular Weight | 364.40 g/mol |
| Exact Mass | 364.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3R,5S,8R,9S,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one](https://plantaedb.com/storage/docs/compounds/2023/11/c6162290-8698-11ee-b5f4-0b32d983dd97.jpg "2D Structure of (1R,2S,3R,5S,8R,9S,10S,11R,18R)-3,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.87% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.42% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.67% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.28% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.33% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.25% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.18% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.14% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.77% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.91% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.51% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.19% | 96.43% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.18% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.01% | 95.50% |
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 rosthornii |
| Isodon rubescens |
| PubChem | 73345999 |
| LOTUS | LTS0118885 |
| wikiData | Q104915936 |