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  3. 2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol

SCS-C001616

2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol

Pathway: Shikimates and Phenylpropanoids Superclass: Terphenyls Class: p-Terphenyls
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Chemical Structure

Structure of 2-(3-methylbut-2-enyl)-4-(1,4,7,8-tetramethoxydibenzofuran-3-yl)phenol
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Download: SDF SMILES

Source Information

Aspergillus sp. SCSIO 41315 (coral-derived fungus)
Original source name: Aspergillus sp. SCSIO41315
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species NA
Weizhou Island
DOI: 10.1016/j.bioorg.2023.106357  · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight
448.5 Da
Threshold ≤ 500
ALogP
6.50
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C27H28O6
Molecular Weight:
448.5000 Da
SMILES:
COc1cc2oc3c(OC)c(-c4ccc(O)c(CC=C(C)C)c4)cc(OC)c3c2cc1OC
InChIKey:
JIAZRMIMWOXXHE-UHFFFAOYSA-N
InChI:
InChI=1S/C27H28O6/c1-15(2)7-8-17-11-16(9-10-20(17)28)18-12-24(31-5)25-19-13-22(29-3)23(30-4)14-21(19)33-27(25)26(18)32-6/h7,9-14,28H,8H2,1-6H3
Calculated Properties
ALogP:
6.502 lipophilicity
TPSA:
70.29 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
6
Rotatable Bonds:
7
Ring Count:
4 (4 aromatic)
Chiral Centers:
0
Fsp³:
0.2593 fraction sp³ carbon

Database Information

Compound ID:
SCS-C001616
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Terphenyls
NPClassifier Class:
p-Terphenyls
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
PubChem ChemSpider ChEMBL
Natural product databases
COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.
Activity Assay Target / model Result Reference
Antitumor — Cancer cell lines Cytotoxic activity 10.1016/j.bioorg.2023.106357 Bioorganic Chemistry
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Structure enlarged