CID 10641594
Internal ID | 28b4ba00-ebe7-4a50-aa94-1eb7cd37a9c9 |
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] acetate |
SMILES (Canonical) | CC1CCC(C2C1(CC3(C2OC(=O)C)C(=C)COC3=O)C)OC(=O)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 |
InChI | InChI=1S/C19H26O6/c1-10-6-7-14(24-12(3)20)15-16(25-13(4)21)19(9-18(10,15)5)11(2)8-23-17(19)22/h10,14-16H,2,6-9H2,1,3-5H3/t10-,14-,15+,16+,18+,19+/m0/s1 |
InChI Key | RRKSLPVKBZBXNN-BXCSSKQESA-N |
Popularity | 0 references in papers |
Molecular Formula | C19H26O6 |
Molecular Weight | 350.40 g/mol |
Exact Mass | 350.17293854 g/mol |
Topological Polar Surface Area (TPSA) | 78.90 Ų |
XlogP | 2.10 |
[(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] acetate |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.20% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.73% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 90.97% | 98.95% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.61% | 91.19% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.35% | 96.77% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.65% | 100.00% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.64% | 83.82% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.42% | 92.94% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.46% | 85.14% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.99% | 86.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.50% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.40% | 97.14% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
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 formosanus |
Petasites tatewakianus |
PubChem | 10641594 |
LOTUS | LTS0202692 |
wikiData | Q105244187 |