SCS-C001235

steckfusarin E

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Branched fatty acids

Chemical Structure

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Source Information

Penicillium steckii SCSIO 41040 (Penicillium)

Original source name: Penicillium steckii SCSIO41040

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium steckii

South China Sea

DOI: 10.3390/md21100532 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

318.4 Da

Threshold ≤ 500

ALogP

4.67

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H26O4

Molecular Weight:

318.4130 Da

SMILES:

C/C=C(C(=O)O)/C(C)=C/C=C(C)/C=C\CCC/C=C(\C)C(=O)O

InChIKey:

                        BYZIJJIFYOPTCR-STTRTAMXSA-N
                        
                    

InChI:

InChI=1S/C19H26O4/c1-5-17(19(22)23)15(3)13-12-14(2)10-8-6-7-9-11-16(4)18(20)21/h5,8,10-13H,6-7,9H2,1-4H3,(H,20,21)(H,22,23)/b10-8-,14-12+,15-13+,16-11+,17-5-

Calculated Properties

ALogP:

4.667 lipophilicity

TPSA:

74.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.3684 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001235

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched fatty acids

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
Inactive / negative	—	—	— Structured numeric value is not available in this record; see the primary reference.	10.3390/md21100532 Marine Drugs

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