SCS-C007415

spiromastixone I

Pathway: Polyketides Superclass: Aromatic polyketides Class: Depsidones

Chemical Structure

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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

Spiromastix sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Onygenales Family Spiromastigoidaceae Genus Spiromastigoides Species Spiromastix sp.

South China Sea

DOI: 10.1021/acs.jnatprod.2c00900 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

466.1 Da

Threshold ≤ 500

ALogP

6.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C19H16Cl4O5

Molecular Weight:

466.1440 Da

SMILES:

CCCc1c(Cl)c(O)c(Cl)c2c1Oc1c(Cl)c(O)c(Cl)c(CCC)c1C(=O)O2

InChIKey:

                        VGWIVGUJIAXETO-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C19H16Cl4O5/c1-3-5-7-9-17(12(22)14(24)10(7)20)27-16-8(6-4-2)11(21)15(25)13(23)18(16)28-19(9)26/h24-25H,3-6H2,1-2H3

Calculated Properties

ALogP:

6.941 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.3158 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007415

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Depsidones

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	Gram-positive pathogenic bacteria	0.25–8.0 μg/mL	10.1021/acs.jnatprod.2c00900 Journal of Natural Products

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