SCS-C008309

1,6-dihydroxy-8-propylanthraquinone (DHPA)

Pathway: Polyketides Superclass: Polycyclic aromatic polyketides Class: Anthraquinones and anthrones

Chemical Structure

Structure of 1,6-dihydroxy-8-propylanthraquinone (DHPA)

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

Streptomyces sundarbansensis (NA)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.1021/acs.jnatprod.3c00202 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

282.3 Da

Threshold ≤ 500

ALogP

2.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H14O4

Molecular Weight:

282.2950 Da

SMILES:

CCCc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O

InChIKey:

                        HBNFWKSLJKIOTM-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H14O4/c1-2-4-9-7-10(18)8-12-14(9)17(21)15-11(16(12)20)5-3-6-13(15)19/h3,5-8,18-19H,2,4H2,1H3

Calculated Properties

ALogP:

2.826 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1765 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008309

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