SCS-C006104

chaetoglobosin Vb

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Cytochalasan alkaloids

Chemical Structure

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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

4.34

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(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](Cc5c[nH]c6ccccc56)[C@@H]3C(C)=C(C)[C@@H](O)[C@@H]4/C=C/C[C@H](C)[C@@H]12

InChIKey:

                        PRTGSLLKDHOTJT-CIQYLYMDSA-N
                        
                    

InChI:

InChI=1S/C32H36N2O5/c1-15-8-7-10-22-28(36)17(3)16(2)27-24(12-19-14-33-23-11-6-5-9-20(19)23)34-31(39)32(22,27)25(35)13-21-26(15)18(4)29(37)30(21)38/h5-7,9-11,14-15,21-22,24,26-28,33,36-37H,8,12-13H2,1-4H3,(H,34,39)/b10-7+/t15-,21+,22-,24-,26-,27-,28+,32+/m0/s1

Calculated Properties

ALogP:

4.341 lipophilicity

TPSA:

119.49 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (2 aromatic)

Chiral Centers:

Fsp³:

0.4688 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006104

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)	23.66 μM	10.3390/molecules27061823 Molecules

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