SCS-C001447

12

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

Chemical Structure

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Source Information

Streptomyces coelicolor M1152 (NA)

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

Weizhou Island

DOI: 10.1021/acschembio.5c00299 · ACS Chemical Biology

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

296.3 Da

Threshold ≤ 500

ALogP

2.38

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H12O5

Molecular Weight:

296.2780 Da

SMILES:

CC(=O)c1c(C)cc2c(c1O)C(=O)c1c(O)cccc1C2=O

InChIKey:

                        UJAUUBWKJZBYOD-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C17H12O5/c1-7-6-10-14(16(21)12(7)8(2)18)17(22)13-9(15(10)20)4-3-5-11(13)19/h3-6,19,21H,1-2H3

Calculated Properties

ALogP:

2.384 lipophilicity

TPSA:

91.67 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.1176 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001447

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
Non-bioactivity property	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.1021/acschembio.5c00299 ACS Chemical Biology

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