SCS-C001614

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

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

Chemical Structure

Structure of 7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-6,9-dimethoxydibenzofuran-2,3-diol

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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

420.5 Da

Threshold ≤ 500

ALogP

5.90

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H24O6

Molecular Weight:

420.4610 Da

SMILES:

COc1c(-c2ccc(O)c(CC=C(C)C)c2)cc(OC)c2c1oc1cc(O)c(O)cc12

InChIKey:

                        BNLTUQWJGCSQHG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H24O6/c1-13(2)5-6-15-9-14(7-8-18(15)26)16-11-22(29-3)23-17-10-19(27)20(28)12-21(17)31-25(23)24(16)30-4/h5,7-12,26-28H,6H2,1-4H3

Calculated Properties

ALogP:

5.896 lipophilicity

TPSA:

92.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001614

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Terphenyls

NPClassifier Class:

p-Terphenyls

Glycoside:

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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