4-(7-Hydroxy-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4-yl)-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-7-ol

Details

• Internal ID: 4ce49f5e-94d0-47f7-95be-e13a5040e0f3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: 4-(7-hydroxy-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-4-yl)-3,5-dimethyl-6-pent-3-enyl-1-benzofuran-7-ol
• SMILES (Canonical): CC=CCCC1=C(C(=C2C(=COC2=C1O)C)C3=C4C(=COC4=C(C(=C3C)CCC=CC)O)C)C
• SMILES (Isomeric): CC=CCCC1=C(C(=C2C(=COC2=C1O)C)C3=C4C(=COC4=C(C(=C3C)CCC=CC)O)C)C
• InChI: InChI=1S/C30H34O4/c1-7-9-11-13-21-19(5)25(23-17(3)15-33-29(23)27(21)31)26-20(6)22(14-12-10-8-2)28(32)30-24(26)18(4)16-34-30/h7-10,15-16,31-32H,11-14H2,1-6H3
• InChI Key: SDUWIOYLRQJRAG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₄O₄
• Molecular Weight: 458.60 g/mol
• Exact Mass: 458.24570956 g/mol
• Topological Polar Surface Area (TPSA): 66.70 Ų
• XlogP: 8.30

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	96.55%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	89.46%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.64%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.47%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.89%	89.34%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.80%	93.10%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.09%	90.24%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.90%	95.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

• Ligularia virgaurea

Cross-Links

• PubChem: 162849064
• LOTUS: LTS0159574
• wikiData: Q105250883