2-[3,5-Dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-7-(3-methylbut-3-en-2-yl)-1-benzofuran-4,6-diol

Details

• Internal ID: dd6ed395-4e52-4347-a52c-8d8ffcf646a4
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 2-[3,5-dihydroxy-2,6-bis(3-methylbut-2-enyl)phenyl]-7-(3-methylbut-3-en-2-yl)-1-benzofuran-4,6-diol
• SMILES (Canonical): CC(C1=C(C=C(C2=C1OC(=C2)C3=C(C(=CC(=C3CC=C(C)C)O)O)CC=C(C)C)O)O)C(=C)C
• SMILES (Isomeric): CC(C1=C(C=C(C2=C1OC(=C2)C3=C(C(=CC(=C3CC=C(C)C)O)O)CC=C(C)C)O)O)C(=C)C
• InChI: InChI=1S/C29H34O5/c1-15(2)8-10-19-22(30)13-23(31)20(11-9-16(3)4)28(19)26-12-21-24(32)14-25(33)27(29(21)34-26)18(7)17(5)6/h8-9,12-14,18,30-33H,5,10-11H2,1-4,6-7H3
• InChI Key: FXYWXNUFDCZTIM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₄O₅
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.24062418 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 8.40

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	99.41%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.79%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	95.15%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.22%	83.82%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.74%	83.10%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.66%	91.38%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.57%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.70%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.49%	99.17%

Plants that contains it

• Artocarpus petelotii

Cross-Links

• PubChem: 102074561
• LOTUS: LTS0179915
• wikiData: Q105004367