12'-Apocapsorbinal

Details

• Internal ID: f64ea90d-3d4c-4b13-bd7b-e147b6827741
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E)-14-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-2,7,11-trimethyl-14-oxotetradeca-2,4,6,8,10,12-hexaenal
• SMILES (Canonical): CC(=CC=CC=C(C)C=O)C=CC=C(C)C=CC(=O)C1(CC(CC1(C)C)O)C
• SMILES (Isomeric): C/C(=C\C=C\C=C(/C)\C=O)/C=C/C=C(\C)/C=C/C(=O)[C@@]1(C[C@H](CC1(C)C)O)C
• InChI: InChI=1S/C25H34O3/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-23(28)25(6)17-22(27)16-24(25,4)5/h7-15,18,22,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t22-,25-/m0/s1
• InChI Key: MWEPRWWNHJVNMU-KNWYRSANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₃
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.25079494 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.90

Synonyms

• Apo-12'-capsorubinal
• Q63409788

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	95.58%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.28%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	81.88%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.11%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.08%	94.45%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.74%	95.71%
CHEMBL2581	P07339	Cathepsin D	80.61%	98.95%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 10215903
• LOTUS: LTS0217572
• wikiData: Q63409788