SCS-C006414

prenylterphenyllin J

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

Chemical Structure

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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.

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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

Drug-likeness (Lipinski Ro5)

Molecular Weight

450.5 Da

Threshold ≤ 500

ALogP

5.97

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C27H30O6

Molecular Weight:

450.5310 Da

SMILES:

COc1ccc(-c2c(OC)cc(-c3ccc(O)c(CC=C(C)C)c3)c(OC)c2O)c(OC)c1

InChIKey:

                        LTEVCRMTXWHRDO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C27H30O6/c1-16(2)7-8-18-13-17(9-12-22(18)28)21-15-24(32-5)25(26(29)27(21)33-6)20-11-10-19(30-3)14-23(20)31-4/h7,9-15,28-29H,8H2,1-6H3

Calculated Properties

ALogP:

5.975 lipophilicity

TPSA:

77.38 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.2593 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006414

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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