Isoxanthohumol(Helichrysum)

Details

• Internal ID: a7f083a9-39e9-475e-be27-c60eff670215
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones
• IUPAC Name: (E)-1-[2,6-dihydroxy-4-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-phenylprop-2-en-1-one
• SMILES (Canonical): CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=CC=C2)O)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)O)OC)C
• InChI: InChI=1S/C21H22O4/c1-14(2)9-11-16-19(25-3)13-18(23)20(21(16)24)17(22)12-10-15-7-5-4-6-8-15/h4-10,12-13,23-24H,11H2,1-3H3/b12-10+
• InChI Key: VNKGJUSYZMFRJX-ZRDIBKRKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₄
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.40

Synonyms

• LMPK12120214
• (2E)-1-(2,6-DIHYDROXY-4-METHOXY-3-(3-METHYL-2-BUTEN-1-YL)PHENYL)-3-PHENYL-2-PROPEN-1-ONE
• 2-PROPEN-1-ONE, 1-(2,6-DIHYDROXY-4-METHOXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-PHENYL-, (2E)-
• 2-PROPEN-1-ONE, 1-(2,6-DIHYDROXY-4-METHOXY-3-(3-METHYL-2-BUTENYL)PHENYL)-3-PHENYL-, (E)-

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	98.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.30%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.25%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.56%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.17%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.01%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.67%	93.99%
CHEMBL3194	P02766	Transthyretin	87.46%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	87.18%	94.73%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	86.91%	98.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.08%	96.95%
CHEMBL1255126	O15151	Protein Mdm4	82.28%	90.20%
CHEMBL4208	P20618	Proteasome component C5	82.14%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.67%	85.14%

Plants that contains it

• Anaphalis lactea
• Helichrysum cymosum
• Pleiotaxis rugosa

Cross-Links

• PubChem: 15410693
• LOTUS: LTS0097078
• wikiData: Q105289686