(1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | 98e5006f-e734-4100-810c-9f3202a461bf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,18-dihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCCC23C1CC(C45C2C(CC(C4O)C(=C)C5=O)O)OC3OC)C |
| SMILES (Isomeric) | CC1(CCC[C@]23[C@@H]1C[C@@H]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O[C@@H]3OC)C |
| InChI | InChI=1S/C21H30O5/c1-10-11-8-12(22)15-20-7-5-6-19(2,3)13(20)9-14(26-18(20)25-4)21(15,16(10)23)17(11)24/h11-15,17-18,22,24H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17+,18-,20-,21+/m0/s1 |
| InChI Key | DZEDOCQBLMZSHN-WPHQSEFKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,18-dihydroxy-16-methoxy-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/de5123b0-86cd-11ee-9fb0-b76356b7a4a1.jpg "2D Structure of (1S,2S,3S,5S,8S,9S,11R,16S,18R)-3,18-dihydroxy-16-methoxy-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.99% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.29% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.34% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.80% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.27% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.40% | 96.61% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.95% | 97.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.76% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.19% | 94.73% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.01% | 95.53% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.70% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.46% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.10% | 92.94% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 80.66% | 97.78% |
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 | 46906463 |
| LOTUS | LTS0081505 |
| wikiData | Q104991762 |