SCS-C000301

aspergillspin C

Pathway: Alkaloids Superclass: Anthranilic acid alkaloids Class: Acridone alkaloids

Chemical Structure

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Source Information

Aspergillus terreus (mangrove endophytic fungus)

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

South China Sea

DOI: 10.1080/14786419.2019.1569660 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.3 Da

Threshold ≤ 500

ALogP

0.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16N2O5

Molecular Weight:

316.3100 Da

SMILES:

COC(=O)c1c(N2CCC[C@H](O)C2=O)[nH]c2ccccc2c1=O

InChIKey:

                        BZPQOKFDUQLGIS-NSHDSACASA-N
                        
                    

InChI:

InChI=1S/C16H16N2O5/c1-23-16(22)12-13(20)9-5-2-3-6-10(9)17-14(12)18-8-4-7-11(19)15(18)21/h2-3,5-6,11,19H,4,7-8H2,1H3,(H,17,20)/t11-/m0/s1

Calculated Properties

ALogP:

0.802 lipophilicity

TPSA:

99.70 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3125 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000301

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Anthranilic acid alkaloids

NPClassifier Class:

Acridone alkaloids

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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