SCS-C006101

chaetoglobosin G

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

Emericellopsis sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Emericellopsis Species Emericellopsis sp.

Offshore Hainan Island · 18°13′50.2″ N, 109°37′15.8″ E

DOI: 10.3390/molecules27061823 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

528.6 Da

Threshold ≤ 500

ALogP

4.17

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (MW) — borderline drug-like

Chemical Properties

Molecular Formula:

C32H36N2O5

Molecular Weight:

528.6490 Da

SMILES:

CC1=C(C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)CCC(=O)C(=O)/C(C)=C/[C@@H](C)C/C=C/[C@H]3[C@@H]1O

InChIKey:

                        COZBDBUQXIMMKP-RWFPWACCSA-N
                        
                    

InChI:

InChI=1S/C32H36N2O5/c1-17-8-7-10-23-30(38)20(4)19(3)28-25(15-21-16-33-24-11-6-5-9-22(21)24)34-31(39)32(23,28)27(36)13-12-26(35)29(37)18(2)14-17/h5-7,9-11,14,16-17,23,25,28,30,33,38H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,23-,25-,28-,30+,32+/m0/s1

Calculated Properties

ALogP:

4.168 lipophilicity

TPSA:

116.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (2 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006101

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
Enzyme inhibition	IC50	acetylcholinesterase (AChE)	8.71 μM	10.3390/molecules27061823 Molecules

Back to Compounds