(E,6R)-6-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohept-2-enoic acid
Internal ID | f81bf705-e4e9-4725-8e2e-4ecfde4cf2b8 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
IUPAC Name | (E,6R)-6-[(1'S,3R,6S,7S,7aS)-7-(2-carboxyethyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]-2-methyl-4-oxohept-2-enoic acid |
SMILES (Canonical) | CC(CC(=O)C=C(C)C(=O)O)C1(CCC(=C)C12CCC3C2=CCC(C3(C)CCC(=O)O)C(=C)C)C |
SMILES (Isomeric) | C[C@H](CC(=O)/C=C(\C)/C(=O)O)[C@@]1(CCC(=C)[C@]12CC[C@@H]3C2=CC[C@H]([C@]3(C)CCC(=O)O)C(=C)C)C |
InChI | InChI=1S/C30H42O5/c1-18(2)23-8-9-25-24(28(23,6)13-12-26(32)33)11-15-30(25)20(4)10-14-29(30,7)21(5)17-22(31)16-19(3)27(34)35/h9,16,21,23-24H,1,4,8,10-15,17H2,2-3,5-7H3,(H,32,33)(H,34,35)/b19-16+/t21-,23+,24-,28+,29+,30+/m1/s1 |
InChI Key | CHXUEUOZCWRHTH-NSXZUBEWSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C30H42O5 |
Molecular Weight | 482.60 g/mol |
Exact Mass | 482.30322444 g/mol |
Topological Polar Surface Area (TPSA) | 91.70 Ų |
XlogP | 5.90 |
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 | 99.08% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.45% | 90.17% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.84% | 94.45% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.13% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.06% | 83.82% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.83% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.79% | 100.00% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.22% | 95.50% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.15% | 95.56% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.23% | 96.47% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.68% | 93.56% |
CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.21% | 96.95% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.87% | 89.00% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.50% | 95.89% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.29% | 93.00% |
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.
Abies balsamea |
PubChem | 13943221 |
LOTUS | LTS0214217 |
wikiData | Q104959462 |