SCS-C000282

asperchalasin I

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

433.5 Da

Threshold ≤ 500

ALogP

1.87

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C24H35NO6

Molecular Weight:

433.5450 Da

SMILES:

CC1=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)[C@H]2O[C@@H]2[C@H](O)[C@H](O)CC1

InChIKey:

                        YFBNBSMWEFIRIJ-ZTTGDNDVSA-N
                        
                    

InChI:

InChI=1S/C24H35NO6/c1-11(2)8-16-18-14(5)13(4)10-15-9-12(3)6-7-17(26)19(27)20-21(30-20)22(28)31-24(15,18)23(29)25-16/h9-11,14-21,26-27H,6-8H2,1-5H3,(H,25,29)/t14-,15+,16+,17-,18+,19-,20-,21+,24-/m1/s1

Calculated Properties

ALogP:

1.871 lipophilicity

TPSA:

108.39 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000282

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

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Other specified activity	inhibition	—	inhibition	10.3390/jof8101043 Journal of Fungi

Back to Compounds