3,7-Dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one

Details

• Internal ID: e28f273d-e41f-45b2-ba8b-ab38f9756f29
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 3,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OC=C(C2=O)O)C
• SMILES (Isomeric): CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)OC=C(C2=O)O)C
• InChI: InChI=1S/C19H22O4/c1-11(2)5-7-13-9-15-18(22)16(20)10-23-19(15)14(17(13)21)8-6-12(3)4/h5-6,9-10,20-21H,7-8H2,1-4H3
• InChI Key: KYHKKGDXHQENRZ-UHFFFAOYSA-N
• Popularity: 1 reference 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: 4.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.05%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.96%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.03%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.58%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	87.55%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.35%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.87%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.55%	97.28%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.43%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.18%	90.71%

Plants that contains it

• Erythrina variegata

Cross-Links

• PubChem: 162951965
• LOTUS: LTS0213001
• wikiData: Q105147724