SCS-C001981

gnaphaliin B

Pathway: Shikimates and Phenylpropanoids Superclass: Flavonoids Class: Flavonols

Chemical Structure

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Source Information

Aspergillus candidus SCSIO 41234 (Aspergillus)

Original source name: Aspergillus candidus SCSIO41234

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus candidus

Guangxi coast

DOI: 10.27806/d.cnki.gglyx.2025.000269 · CNKI Dissertation

Drug-likeness (Lipinski Ro5)

Molecular Weight

314.3 Da

Threshold ≤ 500

ALogP

2.89

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O6

Molecular Weight:

314.2900 Da

SMILES:

COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1OC

InChIKey:

                        CILMBWBPHLLNEH-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O6/c1-21-11-8-10(18)12-13(19)14(20)15(9-6-4-3-5-7-9)23-17(12)16(11)22-2/h3-8,18,20H,1-2H3

Calculated Properties

ALogP:

2.888 lipophilicity

TPSA:

89.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (3 aromatic)

Chiral Centers:

Fsp³:

0.1176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001981

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Flavonoids

NPClassifier Class:

Flavonols

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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