SCS-C006968

acrechalasin C

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

Acremonium implicatum (NA)

Original source name: Acremonium implicatum | A. implicatum

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Sarocladiaceae Genus Sarocladium Species Sarocladium implicatum

Nansha Islands · 9°39′29.75" N, 112°59′09.84" E

DOI: 10.1016/j.phytochem.2025.114655 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

451.6 Da

Threshold ≤ 500

ALogP

2.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C28H37NO4

Molecular Weight:

451.6070 Da

SMILES:

C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H]2[C@@H]4[C@@H]([C@@H](O)[C@H]3O)[C@@H](C)C[C@@H](C)C[C@H]4O[C@H]12

InChIKey:

                        IXFGKCHOQYCUGZ-BVJSXBBQSA-N
                        
                    

InChI:

InChI=1S/C28H37NO4/c1-13-10-14(2)20-21-19(11-13)33-25-16(4)15(3)22-18(12-17-8-6-5-7-9-17)29-27(32)28(22,23(21)25)26(31)24(20)30/h5-9,13-15,18-26,30-31H,4,10-12H2,1-3H3,(H,29,32)/t13-,14+,15-,18+,19-,20+,21+,22+,23+,24-,25-,26-,28-/m1/s1

Calculated Properties

ALogP:

2.953 lipophilicity

TPSA:

78.79 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

6 (1 aromatic)

Chiral Centers:

Fsp³:

0.6786 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006968

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
Anti-inflammatory	IC50	nitric oxide production	— Structured numeric value is not available in this record; see the primary reference.	10.1016/j.phytochem.2025.114655 Phytochemistry

Back to Compounds