(1R,2S,3S,5S,8S,9S,10S,11R,15S,16S)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
| Internal ID | b437ab10-e4c4-4f1a-935b-d92af95e5bd7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids |
| IUPAC Name | (1R,2S,3S,5S,8S,9S,10S,11R,15S,16S)-3,9,10,15-tetrahydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C45C2C(CC(C4)C(=C)C5=O)O)(OC3OC)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@]45[C@H]2[C@H](C[C@H](C4)C(=C)C5=O)O)(O[C@@H]3OC)O)O)O)C |
| InChI | InChI=1S/C21H30O7/c1-9-10-7-11(22)13-19(8-10,15(9)24)21(26)16(25)14-18(2,3)6-5-12(23)20(13,14)17(27-4)28-21/h10-14,16-17,22-23,25-26H,1,5-8H2,2-4H3/t10-,11+,12+,13-,14-,16+,17+,19+,20-,21-/m1/s1 |
| InChI Key | RBQOWGQGMNLZHR-BEJOVQNQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O7 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (1R,2S,3S,5S,8S,9S,10S,11R,15S,16S)-3,9,10,15-tetrahydroxy-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/2023/11/5691a610-81e4-11ee-8b37-d74b8f342697.jpg "2D Structure of (1R,2S,3S,5S,8S,9S,10S,11R,15S,16S)-3,9,10,15-tetrahydroxy-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 | 92.67% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.64% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.43% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.97% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.80% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 90.32% | 95.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.84% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.51% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.18% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.36% | 94.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.98% | 98.99% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.74% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.38% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.84% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.41% | 86.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.68% | 97.28% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.09% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.69% | 92.94% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.75% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.40% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.30% | 97.14% |
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 parvifolius |
| Isodon rubescens |
| PubChem | 162991287 |
| LOTUS | LTS0209019 |
| wikiData | Q105233278 |