SCS-C006416

prenylterphenyllin

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

Chemical Structure

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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

Drug-likeness (Lipinski Ro5)

Molecular Weight

406.5 Da

Threshold ≤ 500

ALogP

5.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H26O5

Molecular Weight:

406.4780 Da

SMILES:

COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1CC=C(C)C

InChIKey:

                        DUUVBVTUGDELDY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H26O5/c1-15(2)5-6-17-13-19(27)11-12-20(17)23-22(29-3)14-21(25(30-4)24(23)28)16-7-9-18(26)10-8-16/h5,7-14,26-28H,6H2,1-4H3

Calculated Properties

ALogP:

5.663 lipophilicity

TPSA:

79.15 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006416

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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