SCS-C004667

Griseofulvin

Pathway: Polyketides Superclass: Aromatic polyketides Class: Griseofulvins

Chemical Structure

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Download: SDF SMILES

Source Information

Sporothrix sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Ophiostomatales Family Ophiostomataceae Genus Sporothrix Species NA

South China Sea

DOI: 10.1007/s10600-010-9617-2 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

352.8 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H17ClO6

Molecular Weight:

352.7700 Da

SMILES:

COC1=CC(=O)C[C@@H](C)C12Oc1c(cc(OC)c(OC)c1Cl)C2=O

InChIKey:

                        PTVPHTFSNQVBQH-OEWHWVHBSA-N
                        
                    

InChI:

InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(22-3)17(8)16(20)10-7-11(21-2)15(23-4)13(18)14(10)24-17/h6-8H,5H2,1-4H3/t8-,17?/m1/s1

Calculated Properties

ALogP:

2.810 lipophilicity

TPSA:

71.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.4118 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004667

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Aromatic polyketides

NPClassifier Class:

Griseofulvins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD19885

Biological Activity Data

No bioactivity data available for this compound.

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