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  3. 5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol

SCS-C001620

5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol

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

Structure of 5-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-(4-hydroxyphenyl)-3,6-dimethoxyphenol
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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 candidus (Aspergillus)
Original source name: Aspergillus candidus | A. candidus
Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus candidus
South China Sea
DOI: 10.3390/md19050281  · Marine Drugs
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
406.5 Da
Threshold ≤ 500
ALogP
5.66
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:
C25H26O5
Molecular Weight:
406.5000 Da
SMILES:
COc1cc(-c2ccc(O)c(CC=C(C)C)c2)c(OC)c(O)c1-c1ccc(O)cc1
InChIKey:
IWVBXHCTGZHCPU-UHFFFAOYSA-N
InChI:
InChI=1S/C25H26O5/c1-15(2)5-6-18-13-17(9-12-21(18)27)20-14-22(29-3)23(24(28)25(20)30-4)16-7-10-19(26)11-8-16/h5,7-14,26-28H,6H2,1-4H3
Calculated Properties
ALogP:
5.663 lipophilicity
TPSA:
79.15 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
5
Rotatable Bonds:
6
Ring Count:
3 (3 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon

Database Information

Compound ID:
SCS-C001620
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

No bioactivity data available for this compound.

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Structure enlarged