SCS-C005231

guignardin C

Pathway: Polyketides Superclass: Naphthalenes Class: Spirodioxynaphthalenes

Chemical Structure

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Source Information

Guignardia sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Botryosphaeriales Family Phyllostictaceae Genus Guignardia Species NA

Daya Bay

DOI: 10.1016/j.tet.2014.06.041 · Tetrahedron

Drug-likeness (Lipinski Ro5)

Molecular Weight

332.3 Da

Threshold ≤ 500

ALogP

3.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H12O5

Molecular Weight:

332.3110 Da

SMILES:

O=C1C(O)=CC2(Oc3cccc4cccc(c34)O2)c2cccc(O)c21

InChIKey:

                        PSPGAYIDMIMCEQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H12O5/c21-13-7-3-6-12-18(13)19(23)14(22)10-20(12)24-15-8-1-4-11-5-2-9-16(25-20)17(11)15/h1-10,21-22H

Calculated Properties

ALogP:

3.808 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (3 aromatic)

Chiral Centers:

Fsp³:

0.0500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005231

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Naphthalenes

NPClassifier Class:

Spirodioxynaphthalenes

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24892

Biological Activity Data

No bioactivity data available for this compound.

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