SCS-C006973
acrechalasin H
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
453.6 Da
Threshold ≤ 500
ALogP
3.25
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C28H39NO4
Molecular Weight:
453.6230 Da
SMILES:
C[C@H]1C/C=C/[C@H]2[C@H](O)[C@@](C)(O)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32[C@H](O)/C=C/[C@@H](C)C1
InChIKey:
JBNVSTRHCQVREY-SFILIMBYSA-N
InChI:
InChI=1S/C28H39NO4/c1-17-9-8-12-21-25(31)27(4,33)19(3)24-22(16-20-10-6-5-7-11-20)29-26(32)28(21,24)23(30)14-13-18(2)15-17/h5-8,10-14,17-19,21-25,30-31,33H,9,15-16H2,1-4H3,(H,29,32)/b12-8+,14-13+/t17-,18+,19-,21-,22-,23+,24-,25-,27-,28+/m0/s1
Calculated Properties
ALogP:
3.247 lipophilicity
TPSA:
89.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
4
(1 aromatic)
Chiral Centers:
10
Fsp³:
0.6071 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006973
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 |