SCS-C006727
7-carboxyfolipastatin
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Depsidones
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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
· 1138 m
DOI:
10.3390/md24060214
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
424.4 Da
Threshold ≤ 500
ALogP
5.58
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C24H24O7
Molecular Weight:
424.4490 Da
SMILES:
C/C=C(\C)c1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(/C(C)=C/C)c1O2
InChIKey:
AQEVIPMAHKXMTE-AMMQDNIMSA-N
InChI:
InChI=1S/C24H24O7/c1-7-10(3)14-9-15(25)12(5)20-17(14)24(29)31-21-13(6)19(26)18(23(27)28)16(11(4)8-2)22(21)30-20/h7-9,25-26H,1-6H3,(H,27,28)/b10-7+,11-8+
Calculated Properties
ALogP:
5.584 lipophilicity
TPSA:
113.29 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006727
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Depsidones
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 | IC50 | human cancer cell lines | > 50.0 μM | 10.3390/md24060214 Marine Drugs |