[(1S,2'R,4'S,5R,6S,7S,9S,11R)-2'-formyl-4',7-dihydroxy-1',1'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-11-yl] acetate
Internal ID | bae86c80-2e45-48c6-84c6-814dc0159710 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
IUPAC Name | [(1S,2'R,4'S,5R,6S,7S,9S,11R)-2'-formyl-4',7-dihydroxy-1',1'-dimethyl-10-methylidene-2-oxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,3'-cyclohexane]-11-yl] acetate |
SMILES (Canonical) | CC(=O)OC1C(=C)C2CC(C3C1(C2)C(=O)OCC34C(CCC(C4C=O)(C)C)O)O |
SMILES (Isomeric) | CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@H]([C@@H]3[C@]1(C2)C(=O)OC[C@@]34[C@H](CCC([C@H]4C=O)(C)C)O)O |
InChI | InChI=1S/C22H30O7/c1-11-13-7-14(25)17-21(8-13,18(11)29-12(2)24)19(27)28-10-22(17)15(9-23)20(3,4)6-5-16(22)26/h9,13-18,25-26H,1,5-8,10H2,2-4H3/t13-,14+,15-,16+,17-,18-,21+,22-/m1/s1 |
InChI Key | JWXPOWPHISXIMI-CHEXZTEQSA-N |
Popularity | 0 references in papers |
Molecular Formula | C22H30O7 |
Molecular Weight | 406.50 g/mol |
Exact Mass | 406.19915329 g/mol |
Topological Polar Surface Area (TPSA) | 110.00 Ų |
XlogP | 0.50 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.82% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.33% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.13% | 97.09% |
CHEMBL1871 | P10275 | Androgen Receptor | 90.98% | 96.43% |
CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.73% | 89.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.47% | 82.69% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.69% | 99.23% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.94% | 97.14% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.04% | 96.77% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.95% | 91.19% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.29% | 97.25% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.86% | 95.56% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.29% | 91.07% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.21% | 95.50% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.52% | 85.14% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.03% | 89.34% |
CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.88% | 98.75% |
CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.83% | 89.50% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.66% | 93.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.44% | 96.09% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.69% | 82.50% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.58% | 94.80% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.28% | 93.04% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.21% | 97.28% |
CHEMBL5028 | O14672 | ADAM10 | 80.53% | 97.50% |
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 rubescens |
PubChem | 162902174 |
LOTUS | LTS0218241 |
wikiData | Q105136440 |