Gancaonin J

Details

• Internal ID: a55eec9d-173f-41a8-9a54-0fccf618884c
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxy-dihydrochalcones
• IUPAC Name: 1-[2,4-dihydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-3-(4-hydroxyphenyl)propan-1-one
• SMILES (Canonical): CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)CCC2=CC=C(C=C2)O)C
• SMILES (Isomeric): CC(=CCC1=CC(=C(C(=C1O)CC=C(C)C)O)C(=O)CCC2=CC=C(C=C2)O)C
• InChI: InChI=1S/C25H30O4/c1-16(2)5-10-19-15-22(25(29)21(24(19)28)13-6-17(3)4)23(27)14-9-18-7-11-20(26)12-8-18/h5-8,11-12,15,26,28-29H,9-10,13-14H2,1-4H3
• InChI Key: DTKWEYKKOWIPTN-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 6.80

Synonyms

• LMPK12120448
• AKOS040762814
• 129280-37-1

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.95%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.61%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.56%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.34%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.52%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.60%	96.95%
CHEMBL4208	P20618	Proteasome component C5	86.49%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.44%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.84%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.83%	85.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.25%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.92%	95.17%
CHEMBL2535	P11166	Glucose transporter	81.32%	98.75%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.56%	90.71%

Plants that contains it

• Glycyrrhiza pallidiflora

Cross-Links

• PubChem: 21591150
• LOTUS: LTS0097967
• wikiData: Q104988853