(1S,4S,8R,9R,11S,12R,13S,16R)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Internal ID | 57369711-990a-4878-be00-5123a318d301 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,4S,8R,9R,11S,12R,13S,16R)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
SMILES (Canonical) | CCOC1C2C(CCC3C2(C4CCC5CC4(C(=O)C5=C)C(=O)O3)C(O1)O)(C)C |
SMILES (Isomeric) | CCO[C@H]1[C@H]2[C@@]3([C@@H]4CC[C@@H]5C[C@]4(C(=O)C5=C)C(=O)O[C@H]3CCC2(C)C)[C@H](O1)O |
InChI | InChI=1S/C22H30O6/c1-5-26-17-15-20(3,4)9-8-14-22(15,19(25)28-17)13-7-6-12-10-21(13,18(24)27-14)16(23)11(12)2/h12-15,17,19,25H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,17-,19+,21+,22+/m1/s1 |
InChI Key | BYOLCBRZEMRXHS-QNAYRWNISA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O6 |
Molecular Weight | 390.50 g/mol |
Exact Mass | 390.20423867 g/mol |
Topological Polar Surface Area (TPSA) | 82.10 Ų |
XlogP | 3.20 |
There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,11S,12R,13S,16R)-9-ethoxy-11-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione 2D Structure of (1S,4S,8R,9R,11S,12R,13S,16R)-9-ethoxy-11-hydroxy-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/f703af20-8807-11ee-8b17-47ac1cf1dfa9.jpg)
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 | 96.62% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.04% | 96.09% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.96% | 97.09% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.10% | 96.38% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.76% | 97.25% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.00% | 96.21% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
CHEMBL2581 | P07339 | Cathepsin D | 85.50% | 98.95% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.40% | 97.14% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.06% | 96.61% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.93% | 96.77% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.99% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.95% | 100.00% |
CHEMBL4530 | P00488 | Coagulation factor XIII | 81.24% | 96.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.99% | 90.17% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.61% | 95.56% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.16% | 92.50% |
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 serra |
PubChem | 124581885 |
LOTUS | LTS0076793 |
wikiData | Q104949638 |