SCS-C001449
Aloesol
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus carneus GXIMD00543
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus carneus
South China Sea
DOI:
10.3390/md22020063
· Marine Drugs
Streptomyces sp. SCSIO 66814
(bacterium)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Kitasatosporales
Family
Streptomycetaceae
Genus
Streptomyces
Species
NA
South China Sea
DOI:
10.3390/md22040181
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.2 Da
Threshold ≤ 500
ALogP
1.73
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H14O4
Molecular Weight:
234.2500 Da
SMILES:
Cc1cc(O)cc2oc(CC(C)O)cc(=O)c12
InChIKey:
ZYCNQWOKCMJKEZ-UHFFFAOYSA-N
InChI:
InChI=1S/C13H14O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,8,14-15H,4H2,1-2H3
Calculated Properties
ALogP:
1.730 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001449
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
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 |
|---|---|---|---|---|
| Antioxidant | — | DPPH radicals | — Structured numeric value is not available in this record; see the primary reference. | 10.3390/md22040181 Marine Drugs |