(1S,4S,8R,9R,12S,13S,14R,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
| Internal ID | 5b8bfd98-3708-437f-935d-205a5fbf05b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (1S,4S,8R,9R,12S,13S,14R,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| SMILES (Canonical) | CC1(CCC2C3(C1C(OC3)OC)C4C(CC5CC4(C(=O)C5=C)C(=O)O2)O)C |
| SMILES (Isomeric) | CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)OC)[C@@H]4[C@@H](C[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O2)O)C |
| InChI | InChI=1S/C21H28O6/c1-10-11-7-12(22)14-20(8-11,16(10)23)18(24)27-13-5-6-19(2,3)15-17(25-4)26-9-21(13,14)15/h11-15,17,22H,1,5-9H2,2-4H3/t11-,12-,13+,14-,15-,17-,20+,21+/m1/s1 |
| InChI Key | ANNDQWYMQQILCQ-FZPABTQSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H28O6 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,12S,13S,14R,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/f6a41380-8644-11ee-b497-6b93c19e43ff.jpg "2D Structure of (1S,4S,8R,9R,12S,13S,14R,16S)-14-hydroxy-9-methoxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.13% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.61% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.56% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.57% | 97.14% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.77% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.37% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.69% | 91.07% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.27% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.60% | 97.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.53% | 92.94% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.42% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.63% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.24% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.90% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.23% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.41% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.28% | 97.25% |
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 serra |
| PubChem | 162975647 |
| LOTUS | LTS0054209 |
| wikiData | Q104915290 |