SCS-C002089

verrucanonene A

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

Chemical Structure

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Source Information

Albifimbria verrucaria (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Albifimbria Species Albifimbria verrucaria

South China Sea

DOI: 10.1038/s41429-024-00735-1 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

200.3 Da

Threshold ≤ 500

ALogP

0.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H20O3

Molecular Weight:

200.2780 Da

SMILES:

C=CC(CO)C/C=C/[C@@H](O)[C@H](O)CC

InChIKey:

                        QGNHBJDDCYKTCT-GJVKPPOVSA-N
                        
                    

InChI:

InChI=1S/C11H20O3/c1-3-9(8-12)6-5-7-11(14)10(13)4-2/h3,5,7,9-14H,1,4,6,8H2,2H3/b7-5+/t9?,10-,11-/m1/s1

Calculated Properties

ALogP:

0.859 lipophilicity

TPSA:

60.69 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6364 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002089

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

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
Antitumor	—	DU145 cells	23.4 μM	10.1038/s41429-024-00735-1 The Journal of Antibiotics

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