(3R)-3-hydroxy-12'-apo-beta-carotenal

Details

• Internal ID: f54eb751-5204-4d51-8920-99998fd014b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=O)C)C
• SMILES (Isomeric): CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=O)/C)/C
• InChI: InChI=1S/C25H34O2/c1-19(10-7-8-11-21(3)18-26)12-9-13-20(2)14-15-24-22(4)16-23(27)17-25(24,5)6/h7-15,18,23,27H,16-17H2,1-6H3/b8-7+,12-9+,15-14+,19-10+,20-13+,21-11+/t23-/m1/s1
• InChI Key: PAUIQDPAEDELMC-HEZGKBSMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₂
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.255880323 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.20

Synonyms

• (3R)-8'-apo-beta-caroten-12'-al-3-ol
• 12'-Apozeaxanthin
• Apo-12'-zeaxanthinal
• SCHEMBL3784000
• CHEBI:53161
• Q27123990
• (2E,4E,6E,8E,10E,12E)-13-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal

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	94.16%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.47%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	86.39%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.97%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.74%	100.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	83.73%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.35%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.31%	95.89%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 11100652
• LOTUS: LTS0099800
• wikiData: Q27123990