(2S)-6-methyl-2-[(5S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal
Internal ID | 63dbbe5d-79fb-4621-ab2b-24aa67fff6c5 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | (2S)-6-methyl-2-[(5S,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-5-enal |
SMILES (Canonical) | CC(=CCCC(C=O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)C |
SMILES (Isomeric) | CC(=CCC[C@H](C=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)C |
InChI | InChI=1S/C30H46O2/c1-20(2)9-8-10-21(19-31)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h9,11,19,21-23,25H,8,10,12-18H2,1-7H3/t21-,22+,23+,25-,28-,29+,30-/m1/s1 |
InChI Key | FKSBBGKUFRQNEB-AKJAOIIKSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H46O2 |
Molecular Weight | 438.70 g/mol |
Exact Mass | 438.349780706 g/mol |
Topological Polar Surface Area (TPSA) | 34.10 Ų |
XlogP | 7.40 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.54% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
CHEMBL2581 | P07339 | Cathepsin D | 93.19% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.83% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.29% | 100.00% |
CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.89% | 85.30% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.06% | 95.56% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.13% | 82.69% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.37% | 94.75% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.06% | 97.09% |
CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.75% | 90.71% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.13% | 93.00% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 83.15% | 95.93% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.89% | 90.17% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.92% | 97.25% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.78% | 95.89% |
CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.22% | 98.33% |
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.
Simarouba amara |
PubChem | 162931931 |
LOTUS | LTS0213170 |
wikiData | Q104996763 |