SCS-C002044
embelin A
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzoquinones
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
Penicillium sp. SCSIO 41411
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.3390/md22090384
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
252.3 Da
Threshold ≤ 500
ALogP
2.84
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H20O4
Molecular Weight:
252.3100 Da
SMILES:
CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
InChIKey:
UISNHLBANZHUFI-UHFFFAOYSA-N
InChI:
InChI=1S/C14H20O4/c1-3-4-5-6-7-8-10-13(16)11(15)9-12(18-2)14(10)17/h9,16H,3-8H2,1-2H3
Calculated Properties
ALogP:
2.841 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
7
Ring Count:
1
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.5714 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002044
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzoquinones
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 |
|---|---|---|---|---|
| Antitumor | — | PC-3 cells,LNCaP cells | 18.69 μM | 10.3390/md22090384 Marine Drugs |