SCS-C008246
galvaquinone F
Pathway: Polyketides
Superclass: Polycyclic aromatic polyketides
Class: Anthraquinones and anthrones
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
Micromonospora sp. SCSIO 07396
(NA)
Kingdom
Bacillati
Phylum
Actinomycetota
Class
Actinomycetes
Order
Micromonosporales
Family
Micromonosporaceae
Genus
Micromonospora
Species
NA
South China Sea
DOI:
10.1021/acs.jnatprod.6c00037
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
350.4 Da
Threshold ≤ 500
ALogP
3.58
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H18O5
Molecular Weight:
350.3700 Da
SMILES:
Cc1cc2c(c(O)c1C(=O)/C=C/C(C)C)C(=O)c1c(O)cccc1C2=O
InChIKey:
QMZMSKKVRSGCDP-BQYQJAHWSA-N
InChI:
InChI=1S/C21H18O5/c1-10(2)7-8-15(23)16-11(3)9-13-18(20(16)25)21(26)17-12(19(13)24)5-4-6-14(17)22/h4-10,22,25H,1-3H3/b8-7+
Calculated Properties
ALogP:
3.576 lipophilicity
TPSA:
91.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1905 fraction sp³ carbon
Database Information
Compound ID:
SCS-C008246
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Polycyclic aromatic polyketides
NPClassifier Class:
Anthraquinones and anthrones
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 |
|---|---|---|---|---|
| Anti-inflammatory | — | migratory inflammatory cells | 20.0 μM | 10.1021/acs.jnatprod.6c00037 Journal of Natural Products |