SCS-C008356

(±)-11-apopyrenulin

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Download: SDF SMILES

Source Information

Talaromyces purpureogenus (NA)

Original source name: Talaromyces purpureogenus | T. purpureogenus SCSIO 41517

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Trichocomaceae Genus Talaromyces Species Talaromyces purpureogenus

South China Sea

DOI: 10.1021/acs.joc.1c01452 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

266.2 Da

Threshold ≤ 500

ALogP

1.22

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H10O7

Molecular Weight:

266.2050 Da

SMILES:

COc1cc(O)c2c(=O)oc(O)c(C)c2c1C(=O)O

InChIKey:

                        DNQJRISCAWGLQG-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H10O7/c1-4-7-8(12(17)19-11(4)16)5(13)3-6(18-2)9(7)10(14)15/h3,13,16H,1-2H3,(H,14,15)

Calculated Properties

ALogP:

1.219 lipophilicity

TPSA:

117.20 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008356

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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