SCS-C006726
folipastatin
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
380.4 Da
Threshold ≤ 500
ALogP
5.89
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C23H24O5
Molecular Weight:
380.4400 Da
SMILES:
C/C=C(\C)c1cc(O)c(C)c2c1Oc1c(C)c(O)cc(/C(C)=C/C)c1C(=O)O2
InChIKey:
JJMKBGPTPXPMBH-MKICQXMISA-N
InChI:
InChI=1S/C23H24O5/c1-7-11(3)15-9-17(24)13(5)20-19(15)23(26)28-21-14(6)18(25)10-16(12(4)8-2)22(21)27-20/h7-10,24-25H,1-6H3/b11-7+,12-8+
Calculated Properties
ALogP:
5.886 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.2609 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006726
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 |