SCS-C006119
asperpyrone E
Pathway: Polyketides
Superclass: Naphthalenes
Class: Bisnaphthalenes
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 niger
(alga)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus niger
South China Sea
DOI:
10.3390/molecules21070941
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
556.5 Da
Threshold ≤ 500
ALogP
5.63
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
10
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C31H24O10
Molecular Weight:
556.5230 Da
SMILES:
COc1cc(OC)c2c(c1)c(-c1c(O)cc3cc(O)c4c(=O)cc(C)oc4c3c1OC)c(O)c1c(=O)cc(C)oc12
InChIKey:
JWOCRGODMGDJJS-UHFFFAOYSA-N
InChI:
InChI=1S/C31H24O10/c1-12-6-17(32)25-19(34)8-14-9-20(35)26(29(39-5)22(14)30(25)40-12)24-16-10-15(37-3)11-21(38-4)23(16)31-27(28(24)36)18(33)7-13(2)41-31/h6-11,34-36H,1-5H3
Calculated Properties
ALogP:
5.632 lipophilicity
TPSA:
148.80 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
10
Rotatable Bonds:
4
Ring Count:
6
(6 aromatic)
Chiral Centers:
0
Fsp³:
0.1613 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006119
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Naphthalenes
NPClassifier Class:
Bisnaphthalenes
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 | 10 human cancer cell lines (K562 | > 30.0 μM | 10.3390/molecules21070941 Molecules |