SCS-C006411

4′-hydroxyl-prenylterphenyllin

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

Chemical Structure

Structure of 4′-hydroxyl-prenylterphenyllin

Loading 3D structure...

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

422.5 Da

Threshold ≤ 500

ALogP

5.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C25H26O6

Molecular Weight:

422.4770 Da

SMILES:

COc1cc(-c2ccc(O)c(O)c2)c(OC)c(O)c1-c1ccc(O)c(CC=C(C)C)c1

InChIKey:

                        DFNKZLYUGPUDOJ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C25H26O6/c1-14(2)5-6-16-11-17(8-9-19(16)26)23-22(30-3)13-18(25(31-4)24(23)29)15-7-10-20(27)21(28)12-15/h5,7-13,26-29H,6H2,1-4H3

Calculated Properties

ALogP:

5.369 lipophilicity

TPSA:

99.38 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-C006411

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.

Back to Compounds