SCS-C005024

vaccinol G

Pathway: Polyketides Superclass: Aromatic polyketides Class: Simple aromatic polyketides

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

Pestalotiopsis vaccinii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Amphisphaeriales Family Sporocadaceae Genus Pestalotiopsis Species Pestalotiopsis vaccinii

South China Sea

DOI: 10.1016/j.tet.2014.10.056 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

290.4 Da

Threshold ≤ 500

ALogP

2.47

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H22O4

Molecular Weight:

290.3590 Da

SMILES:

CC(C)=CCc1ccc(O)c(C=O)c1/C=C/[C@@H](O)[C@@H](C)O

InChIKey:

                        OHBXSRVIYYVINH-JIAJSWDESA-N
                        
                    

InChI:

InChI=1S/C17H22O4/c1-11(2)4-5-13-6-8-17(21)15(10-18)14(13)7-9-16(20)12(3)19/h4,6-10,12,16,19-21H,5H2,1-3H3/b9-7+/t12-,16-/m1/s1

Calculated Properties

ALogP:

2.468 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3529 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005024

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Simple aromatic polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24874

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds