CID 198613
Internal ID | 00a6aac5-5268-4f7d-9c05-b1a8faa758bb |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | (2'-formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate |
SMILES (Canonical) | CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C |
SMILES (Isomeric) | CC(=O)OCC1(C(CCC2(C1C=O)COC(=O)C34C2CCC(C3)C(=C)C4=O)O)C |
InChI | InChI=1S/C22H28O7/c1-12-14-4-5-15-21(11-29-19(27)22(15,8-14)18(12)26)7-6-17(25)20(3,16(21)9-23)10-28-13(2)24/h9,14-17,25H,1,4-8,10-11H2,2-3H3 |
InChI Key | YEWUHIZLARNQKT-UHFFFAOYSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C22H28O7 |
Molecular Weight | 404.50 g/mol |
Exact Mass | 404.18350323 g/mol |
Topological Polar Surface Area (TPSA) | 107.00 Ų |
XlogP | 1.60 |
DTXSID901005816 |
(2'-Formyl-6'-hydroxy-1'-methyl-10-methylidene-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-1'-yl)methyl acetate |
(2-Formyl-4-hydroxy-3-methyl-8'-methylidene-1',9'-dioxohexahydro-1'H,3'H-spiro[cyclohexane-1,4'-[2]oxa[7,9a]methanocyclohepta[c]pyran]-3-yl)methyl acetate |
![2D Structure of CID 198613 2D Structure of CID 198613](https://plantaedb.com/storage/docs/compounds/2023/11/cid-198613.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 | 97.41% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.18% | 97.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.45% | 91.11% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.02% | 96.09% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.37% | 96.77% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.54% | 95.56% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.36% | 85.14% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.31% | 82.69% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.80% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 83.64% | 97.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.68% | 94.33% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.62% | 95.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.57% | 93.00% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.35% | 89.34% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.85% | 90.17% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.20% | 92.62% |
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 longitubus |
Isodon trichocarpus |
PubChem | 198613 |
LOTUS | LTS0232381 |
wikiData | Q83001343 |