SCS-C003920

stachybogrisephenone A

Pathway: Polyketides Superclass: Phloroglucinols Class: Acyl phloroglucinols

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

Stachybotrys sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Stachybotryaceae Genus Stachybotrys Species NA

Xisha Islands

DOI: 10.1038/ja.2014.97 · The Journal of Antibiotics

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.3 Da

Threshold ≤ 500

ALogP

2.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H16O6

Molecular Weight:

304.2980 Da

SMILES:

COc1cc(C)c(C(=O)c2c(O)cc(OC)cc2O)c(O)c1

InChIKey:

                        LOFPAAUCBHNGJU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H16O6/c1-8-4-9(21-2)5-11(17)14(8)16(20)15-12(18)6-10(22-3)7-13(15)19/h4-7,17-19H,1-3H3

Calculated Properties

ALogP:

2.360 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1875 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003920

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Phloroglucinols

NPClassifier Class:

Acyl phloroglucinols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26204

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds