SCS-C000283

asperchalasin J

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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Source Information

Aspergillus elegans ZJ-2008010 (soft coral-derived fungus)

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

South China Sea

DOI: 10.3390/jof8101043 · Journal of Fungi

Drug-likeness (Lipinski Ro5)

Molecular Weight

417.6 Da

Threshold ≤ 500

ALogP

3.33

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C25H39NO4

Molecular Weight:

417.5900 Da

SMILES:

CC(C)C[C@@H]1NC(=O)[C@@]23C(=O)C[C@@H]4[C@@H]5O[C@@](C)(CCC[C@H]5O)[C@@H]4[C@H]2CC(C)[C@@H](C)[C@@H]13

InChIKey:

                        OROGAVMWSQKJEZ-TYCRISCGSA-N
                        
                    

InChI:

InChI=1S/C25H39NO4/c1-12(2)9-17-20-14(4)13(3)10-16-21-15(11-19(28)25(16,20)23(29)26-17)22-18(27)7-6-8-24(21,5)30-22/h12-18,20-22,27H,6-11H2,1-5H3,(H,26,29)/t13?,14-,15+,16-,17+,18-,20+,21+,22+,24+,25-/m1/s1

Calculated Properties

ALogP:

3.333 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (0 aromatic)

Chiral Centers:

Fsp³:

0.9200 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000283

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Cytochalasan 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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