SCS-C000280

asperchalasin G

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

387.5 Da

Threshold ≤ 500

ALogP

3.30

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C23H33NO4

Molecular Weight:

387.5200 Da

SMILES:

CC1=C[C@H]2C=C[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23OC(=O)C=C[C@@H](O)CCC1

InChIKey:

                        MHJXZWWJUSMICI-CRRWQOQTSA-N
                        
                    

InChI:

InChI=1S/C23H33NO4/c1-14(2)12-19-21-16(4)8-9-17-13-15(3)6-5-7-18(25)10-11-20(26)28-23(17,21)22(27)24-19/h8-11,13-14,16-19,21,25H,5-7,12H2,1-4H3,(H,24,27)/t16-,17-,18+,19+,21+,23-/m1/s1

Calculated Properties

ALogP:

3.299 lipophilicity

TPSA:

75.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6522 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000280

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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