SCS-C007411

spiromastixin

Pathway: Polyketides | Terpenoids Superclass: Meroterpenoids Class: Prenyl quinone meroterpenoids

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

262.4 Da

Threshold ≤ 500

ALogP

4.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H26O2

Molecular Weight:

262.3930 Da

SMILES:

CCCCC/C=C1/C(=O)C(CC=C(C)C)=C(C)C1O

InChIKey:

                        LORHVGQAEWNDLO-OQLLNIDSSA-N
                        
                    

InChI:

InChI=1S/C17H26O2/c1-5-6-7-8-9-15-16(18)13(4)14(17(15)19)11-10-12(2)3/h9-10,16,18H,5-8,11H2,1-4H3/b15-9+

Calculated Properties

ALogP:

4.109 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5882 fraction sp³ carbon

Database Information

Compound ID:

SCS-C007411

NPClassifier Pathway:

Polyketides Terpenoids

NPClassifier Superclass:

Meroterpenoids

NPClassifier Class:

Prenyl quinone meroterpenoids

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	with the exception of compounds 4 and 11, all compounds assayed proved to have MIC values against Gram-positive bacteria of 32 μg/mL or lower.	10.1021/acs.jnatprod.2c00900 Journal of Natural Products

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