SCS-C007523

julichrome Q3·5

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

Chemical Structure

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Source Information

Streptomyces sampsonii (NA)

Original source name: Streptomyces sampsonii (associated with Batillaria zonalis)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order Kitasatosporales Family Streptomycetaceae Genus Streptomyces Species Streptomyces sampsonii

South China Sea

DOI: 10.1002/cbdv.202000057 · Chemistry & Biodiversity

Drug-likeness (Lipinski Ro5)

Molecular Weight

670.6 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

2 violations (MW, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C36H30O13

Molecular Weight:

670.6230 Da

SMILES:

CC(=O)OC(C)C1C(C)(O)CC(=O)C23OC12C(=O)c1ccc(-c2ccc4c(c2O)C(=O)c2c(O)cc(C)c(C(C)=O)c2C4=O)c(O)c1C3O

InChIKey:

                        JJRMFXHFOOMZIG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C36H30O13/c1-12-10-20(39)25-26(22(12)13(2)37)29(43)18-8-6-16(27(41)23(18)30(25)44)17-7-9-19-24(28(17)42)33(46)35-21(40)11-34(5,47)31(14(3)48-15(4)38)36(35,49-35)32(19)45/h6-10,14,31,33,39,41-42,46-47H,11H2,1-5H3

Calculated Properties

ALogP:

2.786 lipophilicity

TPSA:

225.33 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

7 (3 aromatic)

Chiral Centers:

Fsp³:

0.3333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007523

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

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
Antibacterial	MIC	—	compounds 4, 5 and 7–11 failed to show notable antibacterial activities.	10.1002/cbdv.202000057 Chemistry & Biodiversity

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