SCS-C006967
acrechalasin A
Pathway: Polyketides
Superclass: Linear polyketides
Class: Open-chain polyketides
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
Sarocladium 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
455.6 Da
Threshold ≤ 500
ALogP
3.95
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:
C28H41NO4
Molecular Weight:
455.6390 Da
SMILES:
C/C=C(\C)C(O)C(O)/C=C/C[C@H](C)C[C@H](C)/C=C/C(O)C1C[C@H](Cc2ccccc2)NC1=O
InChIKey:
HVGMBXDVMMNCPN-OSIFGXJWSA-N
InChI:
InChI=1S/C28H41NO4/c1-5-21(4)27(32)26(31)13-9-10-19(2)16-20(3)14-15-25(30)24-18-23(29-28(24)33)17-22-11-7-6-8-12-22/h5-9,11-15,19-20,23-27,30-32H,10,16-18H2,1-4H3,(H,29,33)/b13-9+,15-14+,21-5+/t19-,20+,23-,24?,25?,26?,27?/m0/s1
Calculated Properties
ALogP:
3.947 lipophilicity
TPSA:
89.79 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
12
Ring Count:
2
(1 aromatic)
Chiral Centers:
7
Fsp³:
0.5357 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006967
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Linear polyketides
NPClassifier Class:
Open-chain polyketides
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 |
| Anti-inflammatory | — | iNOS | 10.0 μM | 10.1016/j.phytochem.2025.114655 Phytochemistry |