SCS-C005582

peniisocoumarin J

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

335.1 Da

Threshold ≤ 500

ALogP

1.92

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12Cl2O6

Molecular Weight:

335.1390 Da

SMILES:

COc1cc(O)c2c(=O)oc(C[C@@H](O)C(Cl)Cl)cc2c1O

InChIKey:

                        WABUZBLXDQDBFA-MRVPVSSYSA-N
                        
                    

InChI:

InChI=1S/C13H12Cl2O6/c1-20-9-4-7(16)10-6(11(9)18)2-5(21-13(10)19)3-8(17)12(14)15/h2,4,8,12,16-18H,3H2,1H3/t8-/m1/s1

Calculated Properties

ALogP:

1.920 lipophilicity

TPSA:

100.13 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005582

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: CMNPD30921

Biological Activity Data

No bioactivity data available for this compound.

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