SCS-C006418

4-methyl-candidusin A

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

366.4 Da

Threshold ≤ 500

ALogP

4.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H18O6

Molecular Weight:

366.3690 Da

SMILES:

COc1cc2oc3cc(OC)c(-c4ccc(O)cc4)c(OC)c3c2cc1O

InChIKey:

                        APIRETNKIOUMTP-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H18O6/c1-24-16-9-15-13(8-14(16)23)20-18(27-15)10-17(25-2)19(21(20)26-3)11-4-6-12(22)7-5-11/h4-10,22-23H,1-3H3

Calculated Properties

ALogP:

4.690 lipophilicity

TPSA:

81.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (4 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006418

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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