(+)-Antroquinonol;(4R,5R,6R)-(+)-Antroquinonol;Antroquinonol

Details

• Internal ID: 533fe6cf-5231-40b3-bc22-5415f785d60a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-en-1-one
• SMILES (Canonical): CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)C
• SMILES (Isomeric): CC1C(C(C(=C(C1=O)OC)OC)O)CC=C(C)CCC=C(C)CCC=C(C)C
• InChI: InChI=1S/C24H38O4/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-20-19(5)21(25)23(27-6)24(28-7)22(20)26/h10,12,14,19-20,22,26H,8-9,11,13,15H2,1-7H3
• InChI Key: LJTSIMVOOOLKOL-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₈O₄
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.80

Synonyms

• SCHEMBL770572
• 4-hydroxy-2,3-dimethoxy-6-methyl-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-enone

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
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.05%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.32%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.78%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.11%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.59%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.79%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 66794562
• LOTUS: LTS0076298
• wikiData: Q104171017