(3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
Internal ID | 03e4ddaf-dfef-40d4-99af-98fc6d075b24 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (3R,4aR,6aR,7R,10aS,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid |
SMILES (Canonical) | CC1(CCC2C3(CCCC(C3CCC2(O1)C)(C)C(=O)O)C)C=C |
SMILES (Isomeric) | C[C@@]1(CC[C@@H]2[C@]3(CCC[C@@]([C@@H]3CC[C@]2(O1)C)(C)C(=O)O)C)C=C |
InChI | InChI=1S/C20H32O3/c1-6-17(2)12-8-15-18(3)10-7-11-19(4,16(21)22)14(18)9-13-20(15,5)23-17/h6,14-15H,1,7-13H2,2-5H3,(H,21,22)/t14-,15-,17+,18+,19-,20-/m1/s1 |
InChI Key | POQLUTMXUBSNEN-GVLXGFFOSA-N |
Popularity | 0 references in papers |
Molecular Formula | C20H32O3 |
Molecular Weight | 320.50 g/mol |
Exact Mass | 320.23514488 g/mol |
Topological Polar Surface Area (TPSA) | 46.50 Ų |
XlogP | 4.40 |
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 | 96.97% | 83.82% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.03% | 91.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.95% | 96.38% |
CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 84.42% | 82.05% |
CHEMBL233 | P35372 | Mu opioid receptor | 84.37% | 97.93% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.87% | 96.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.61% | 99.23% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.89% | 97.25% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.85% | 95.50% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.33% | 88.81% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.20% | 95.56% |
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.
Aster spathulifolius |
PubChem | 162970570 |
LOTUS | LTS0099197 |
wikiData | Q105212612 |