SCS-C001439

Aloesaponarin II

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

Streptomyces globisporus SCSIO LCY12 (NA)

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

Weizhou Island

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

Drug-likeness (Lipinski Ro5)

Molecular Weight

254.2 Da

Threshold ≤ 500

ALogP

2.18

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H10O4

Molecular Weight:

254.2400 Da

SMILES:

Cc1cc(O)cc2c1C(=O)c1c(O)cccc1C2=O

InChIKey:

                        BXWJOXJOMFDQNV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C15H10O4/c1-7-5-8(16)6-10-12(7)15(19)13-9(14(10)18)3-2-4-11(13)17/h2-6,16-17H,1H3

Calculated Properties

ALogP:

2.182 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.0667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001439

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

Back to Compounds