(1R,2R,3R,7R,9S,10S,11S,12R,16S,17S)-10,11,16-trihydroxy-17-methoxy-13,13-dimethyl-6-methylidene-4,18-dioxapentacyclo[8.6.2.13,7.01,12.02,9]nonadecan-5-one
| Internal ID | e6c56c53-edd0-405f-bd0d-cc2018d4f336 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1R,2R,3R,7R,9S,10S,11S,12R,16S,17S)-10,11,16-trihydroxy-17-methoxy-13,13-dimethyl-6-methylidene-4,18-dioxapentacyclo[8.6.2.13,7.01,12.02,9]nonadecan-5-one |
| SMILES (Canonical) | CC1(CCC(C23C1C(C(C4C2C5CC(C4)C(=C)C(=O)O5)(OC3OC)O)O)O)C |
| SMILES (Isomeric) | CC1(CC[C@@H]([C@]23[C@@H]1[C@@H]([C@]([C@@H]4[C@H]2[C@H]5C[C@@H](C4)C(=C)C(=O)O5)(O[C@@H]3OC)O)O)O)C |
| InChI | InChI=1S/C21H30O7/c1-9-10-7-11-14(12(8-10)27-17(9)24)20-13(22)5-6-19(2,3)15(20)16(23)21(11,25)28-18(20)26-4/h10-16,18,22-23,25H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14+,15-,16+,18+,20-,21+/m1/s1 |
| InChI Key | NUYJBFSDWBBTBE-RFDMKKSSSA-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) | 105.00 Ų |
| XlogP | 1.10 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3R,7R,9S,10S,11S,12R,16S,17S)-10,11,16-trihydroxy-17-methoxy-13,13-dimethyl-6-methylidene-4,18-dioxapentacyclo[8.6.2.13,7.01,12.02,9]nonadecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/719f0950-865c-11ee-9e6b-b12fb4159ba6.jpg "2D Structure of (1R,2R,3R,7R,9S,10S,11S,12R,16S,17S)-10,11,16-trihydroxy-17-methoxy-13,13-dimethyl-6-methylidene-4,18-dioxapentacyclo[8.6.2.13,7.01,12.02,9]nonadecan-5-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.04% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.86% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.17% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.46% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.34% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.40% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.48% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.28% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.21% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.20% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.00% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.41% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.82% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.78% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.41% | 96.43% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.08% | 82.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.03% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.90% | 91.24% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.11% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.67% | 92.62% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.67% | 92.88% |
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 | 162998755 |
| LOTUS | LTS0076039 |
| wikiData | Q105186094 |