SCS-C003948

stachybogrisephenone B

Pathway: Polyketides Superclass: Phloroglucinols Class: Acyl phloroglucinols

Chemical Structure

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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

338.7 Da

Threshold ≤ 500

ALogP

3.01

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H15ClO6

Molecular Weight:

338.7430 Da

SMILES:

COc1cc(C)c(C(=O)c2c(O)cc(OC)c(Cl)c2O)c(O)c1

InChIKey:

                        USHUAAQUOPNPQI-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C16H15ClO6/c1-7-4-8(22-2)5-9(18)12(7)15(20)13-10(19)6-11(23-3)14(17)16(13)21/h4-6,18-19,21H,1-3H3

Calculated Properties

ALogP:

3.013 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-C003948

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: CMNPD26205

Biological Activity Data

No bioactivity data available for this compound.

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