SCS-C001111
orsaldechlorin A
Pathway: Polyketides
Superclass: Aromatic 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
Acremonium sclerotigenum
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Bionectriaceae
Genus
Acremonium
Species
Acremonium sclerotigenum
Beibu Gulf
DOI:
10.1016/j.fitote.2022.105201
· Fitoterapia
Drug-likeness (Lipinski Ro5)
Molecular Weight
244.6 Da
Threshold ≤ 500
ALogP
1.50
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H9ClO5
Molecular Weight:
244.6300 Da
SMILES:
Cc1c(Cl)c(O)c(CC(=O)O)c(O)c1C=O
InChIKey:
XYGGSJJHMSIKGC-UHFFFAOYSA-N
InChI:
InChI=1S/C10H9ClO5/c1-4-6(3-12)9(15)5(2-7(13)14)10(16)8(4)11/h3,15-16H,2H2,1H3,(H,13,14)
Calculated Properties
ALogP:
1.499 lipophilicity
TPSA:
94.83 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001111
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
N/A
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 | — | NF-κB | 20.0 μM | 10.1016/j.fitote.2022.105201 Fitoterapia |