SCS-C008247

(14S)-galvaquinone G

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.

Download: SDF SMILES

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

3.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H18O5

Molecular Weight:

350.3700 Da

SMILES:

Cc1cc2c(c3c1C(=O)C[C@@H](C(C)C)O3)C(=O)c1c(O)cccc1C2=O

InChIKey:

                        GQOFLHRJIXCXJK-HNNXBMFYSA-N
                        
                    

InChI:

InChI=1S/C21H18O5/c1-9(2)15-8-14(23)16-10(3)7-12-18(21(16)26-15)20(25)17-11(19(12)24)5-4-6-13(17)22/h4-7,9,15,22H,8H2,1-3H3/t15-/m0/s1

Calculated Properties

ALogP:

3.466 lipophilicity

TPSA:

80.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008247

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Polycyclic aromatic polyketides

NPClassifier Class:

Anthraquinones and anthrones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds