[(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 3-methylbut-2-enoate
Internal ID | f35275d8-7bec-46d3-8aa4-2a1db3388067 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
IUPAC Name | [(2R,3R,3aR,4S,7S,7aR)-3-acetyloxy-7,7a-dimethyl-4'-methylidene-2'-oxospiro[3,3a,4,5,6,7-hexahydro-1H-indene-2,3'-oxolane]-4-yl] 3-methylbut-2-enoate |
SMILES (Canonical) | CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=C(C)C |
SMILES (Isomeric) | C[C@H]1CC[C@@H]([C@H]2[C@@]1(C[C@]3([C@@H]2OC(=O)C)C(=C)COC3=O)C)OC(=O)C=C(C)C |
InChI | InChI=1S/C22H30O6/c1-12(2)9-17(24)28-16-8-7-13(3)21(6)11-22(14(4)10-26-20(22)25)19(18(16)21)27-15(5)23/h9,13,16,18-19H,4,7-8,10-11H2,1-3,5-6H3/t13-,16-,18+,19+,21+,22+/m0/s1 |
InChI Key | VMCZNYKLNCTKIC-BDNNBPSYSA-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) | 78.90 Ų |
XlogP | 3.60 |
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 |
---|---|---|---|---|
CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.89% | 83.82% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.13% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.94% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.33% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.01% | 96.09% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.64% | 91.19% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.38% | 100.00% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.16% | 96.77% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.61% | 89.00% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.55% | 92.94% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.56% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.86% | 95.89% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.24% | 97.14% |
CHEMBL2039 | P27338 | Monoamine oxidase B | 82.59% | 92.51% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.26% | 85.14% |
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.
Petasites tatewakianus |
PubChem | 163021134 |
LOTUS | LTS0155451 |
wikiData | Q105288911 |