SCS-C005049

vaccinal A

Pathway: Polyketides Superclass: Naphthalenes Class: Naphthalenes and derivatives

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

202.2 Da

Threshold ≤ 500

ALogP

2.37

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H10O3

Molecular Weight:

202.2090 Da

SMILES:

Cc1c(O)ccc2c(C=O)c(O)ccc12

InChIKey:

                        JKVPWQOUULMEEU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H10O3/c1-7-8-2-5-12(15)10(6-13)9(8)3-4-11(7)14/h2-6,14-15H,1H3

Calculated Properties

ALogP:

2.372 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005049

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Naphthalenes and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24875

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds