(1S,4S,8R,9R,12S,13S,14S,16S)-9-ethoxy-14-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
Internal ID | 55e92c73-bd0f-44f6-9dbb-053ace8990d8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (1S,4S,8R,9R,12S,13S,14S,16S)-9-ethoxy-14-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(CO1)C4C(CC5CC4(C(=O)C5=C)C(=O)O3)O)(C)C |
SMILES (Isomeric) | CCO[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@H](C[C@H](C4)C(=C)C5=O)O |
InChI | InChI=1S/C22H30O6/c1-5-26-18-16-20(3,4)7-6-14-22(16,10-27-18)15-13(23)8-12-9-21(15,19(25)28-14)17(24)11(12)2/h12-16,18,23H,2,5-10H2,1,3-4H3/t12-,13+,14+,15-,16-,18-,21+,22+/m1/s1 |
InChI Key | NTFNONFOLQQJBP-OKMZJMROSA-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 | 2.40 |
There are no found synonyms. |
![2D Structure of (1S,4S,8R,9R,12S,13S,14S,16S)-9-ethoxy-14-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,12S,13S,14S,16S)-9-ethoxy-14-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/ce4154f0-863f-11ee-a407-6585077b001b.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 |
---|---|---|---|---|
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.97% | 97.09% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.30% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.92% | 96.38% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.75% | 91.11% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.47% | 94.75% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 87.76% | 95.93% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.59% | 82.69% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.08% | 85.14% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.96% | 100.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.77% | 97.14% |
CHEMBL2581 | P07339 | Cathepsin D | 83.53% | 98.95% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.31% | 96.61% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.76% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.23% | 95.56% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.07% | 95.71% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.80% | 92.62% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.60% | 97.05% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.01% | 91.07% |
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 japonicus |
PubChem | 162980694 |
LOTUS | LTS0097737 |
wikiData | Q105185422 |