5,7-dihydroxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one

Details

• Internal ID: 37dfca65-d4df-4ebe-94d6-01dc843cbec2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-8-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]chromen-4-one
• SMILES (Canonical): CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)C=CO2)C(=C)C)C
• SMILES (Isomeric): CC(=CC[C@@H](CC1=C2C(=C(C=C1O)O)C(=O)C=CO2)C(=C)C)C
• InChI: InChI=1S/C19H22O4/c1-11(2)5-6-13(12(3)4)9-14-16(21)10-17(22)18-15(20)7-8-23-19(14)18/h5,7-8,10,13,21-22H,3,6,9H2,1-2,4H3/t13-/m0/s1
• InChI Key: LGZYFFBLHRZDPQ-ZDUSSCGKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₄
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 5.10

Synonyms

There are no found synonyms.

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
CHEMBL1951	P21397	Monoamine oxidase A	99.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.58%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.87%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.06%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.08%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.99%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.52%	99.17%

Plants that contains it

• Sophora exigua

Cross-Links

• PubChem: 162844305
• LOTUS: LTS0071611
• wikiData: Q105151662