SCS-C006970
acrechalasin E
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.
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
435.6 Da
Threshold ≤ 500
ALogP
4.05
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H37NO3
Molecular Weight:
435.6080 Da
SMILES:
C[C@H]1C/C=C/[C@H]2C=C(CO)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)/C=C/[C@@H](C)C1
InChIKey:
DMQKEDBTDSGIFI-VJVCKHMCSA-N
InChI:
InChI=1S/C28H37NO3/c1-18-8-7-11-23-16-22(17-30)20(3)26-24(15-21-9-5-4-6-10-21)29-27(32)28(23,26)25(31)13-12-19(2)14-18/h4-7,9-13,16,18-20,23-26,30-31H,8,14-15,17H2,1-3H3,(H,29,32)/b11-7+,13-12+/t18-,19+,20+,23-,24-,25+,26-,28+/m0/s1
Calculated Properties
ALogP:
4.054 lipophilicity
TPSA:
69.56 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
4
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.5357 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006970
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
NPClassifier Class:
Cytochalasan alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
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 |