SCS-C000287

chaetoglobosin N

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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Source Information

Chaetomium globosum (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Sordariales Family Chaetomiaceae Genus Chaetomium Species Chaetomium globosum

South China Sea

DOI: 10.1155/2003/843075 · Spectroscopy / Journal of Spectroscopy

Drug-likeness (Lipinski Ro5)

Molecular Weight

542.7 Da

Threshold ≤ 500

ALogP

4.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C33H38N2O5

Molecular Weight:

542.7000 Da

SMILES:

C/C1=C/C(C)C/C=C/C2C3OC3(C)C(C)C3C(C(C)c4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C1=O

InChIKey:

                        KPZHIOQEYKRXQD-OIJFLVMVSA-N
                        
                    

InChI:

InChI=1S/C33H38N2O5/c1-17-9-8-11-23-30-32(5,40-30)20(4)27-28(19(3)22-16-34-24-12-7-6-10-21(22)24)35-31(39)33(23,27)26(37)14-13-25(36)29(38)18(2)15-17/h6-8,10-12,15-17,19-20,23,27-28,30,34H,9,13-14H2,1-5H3,(H,35,39)/b11-8+,18-15-

Calculated Properties

ALogP:

4.826 lipophilicity

TPSA:

108.63 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.5152 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000287

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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