SCS-C003993

gliomacid B

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

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

Gliomastix sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Gliomastix Species NA

Xisha Islands

DOI: 10.3390/md16070231 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

172.2 Da

Threshold ≤ 500

ALogP

1.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H16O3

Molecular Weight:

172.2240 Da

SMILES:

CC(O)/C=C\[C@@H](C)CCC(=O)O

InChIKey:

                        SKMJTYRKOIIVFF-MHTMNENMSA-N
                        
                    

InChI:

InChI=1S/C9H16O3/c1-7(3-5-8(2)10)4-6-9(11)12/h3,5,7-8,10H,4,6H2,1-2H3,(H,11,12)/b5-3-/t7-,8?/m1/s1

Calculated Properties

ALogP:

1.424 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003993

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Hydroxy fatty acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30578

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds