SCS-C005573

peniisocoumarin G

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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Source Information

Penicillium commune (fungus)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Penicillium Species Penicillium commune

Qi'ao Mangrove Nature Reserve

DOI: 10.1021/acs.jnatprod.7b01018 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.2 Da

Threshold ≤ 500

ALogP

0.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H12O6

Molecular Weight:

252.2220 Da

SMILES:

C[C@H](O)Cc1cc2c(O)c(O)cc(O)c2c(=O)o1

InChIKey:

                        ZARADUGOWQTXRW-YFKPBYRVSA-N
                        
                    

InChI:

InChI=1S/C12H12O6/c1-5(13)2-6-3-7-10(12(17)18-6)8(14)4-9(15)11(7)16/h3-5,13-16H,2H2,1H3/t5-/m0/s1

Calculated Properties

ALogP:

0.833 lipophilicity

TPSA:

111.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005573

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 CMNPD: CMNPD30918

Biological Activity Data

No bioactivity data available for this compound.

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