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  3. 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol

SCS-C001615

7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol

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

Structure of 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-3,6,9-trimethoxydibenzofuran-2-ol
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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
434.5 Da
Threshold ≤ 500
ALogP
6.20
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C26H26O6
Molecular Weight:
434.5000 Da
SMILES:
COc1cc2oc3c(OC)c(-c4ccc(O)c(CC=C(C)C)c4)cc(OC)c3c2cc1O
InChIKey:
HWBQSNYBSJLMIS-UHFFFAOYSA-N
InChI:
InChI=1S/C26H26O6/c1-14(2)6-7-16-10-15(8-9-19(16)27)17-12-23(30-4)24-18-11-20(28)22(29-3)13-21(18)32-26(24)25(17)31-5/h6,8-13,27-28H,7H2,1-5H3
Calculated Properties
ALogP:
6.199 lipophilicity
TPSA:
81.29 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
6
Rotatable Bonds:
6
Ring Count:
4 (4 aromatic)
Chiral Centers:
0
Fsp³:
0.2308 fraction sp³ carbon

Database Information

Compound ID:
SCS-C001615
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