SCS-C000302

aspergillspin D

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

314.4 Da

Threshold ≤ 500

ALogP

2.52

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C18H22N2O3

Molecular Weight:

314.4000 Da

SMILES:

CCO[C@]1([C@H](C)CC)NC(=O)c2c1n(C)c1ccccc1c2=O

InChIKey:

                        OILNKWUUWUCHCR-ZMZPIMSZSA-N
                        
                    

InChI:

InChI=1S/C18H22N2O3/c1-5-11(3)18(23-6-2)16-14(17(22)19-18)15(21)12-9-7-8-10-13(12)20(16)4/h7-11H,5-6H2,1-4H3,(H,19,22)/t11-,18+/m1/s1

Calculated Properties

ALogP:

2.517 lipophilicity

TPSA:

60.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4444 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000302

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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