SCS-C001126

penicimarin E

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins

Chemical Structure

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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

Penicillium sp. MWZ14-4 (soft coral-derived fungus)

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

Weizhou Island

DOI: 10.1021/np3007556 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.2 Da

Threshold ≤ 500

ALogP

1.58

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H12O6

Molecular Weight:

264.2300 Da

SMILES:

CC(=O)OCc1c(C)oc(=O)c2c(O)cc(O)cc12

InChIKey:

                        FTNRNAIIBOEQPZ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C13H12O6/c1-6-10(5-18-7(2)14)9-3-8(15)4-11(16)12(9)13(17)19-6/h3-4,15-16H,5H2,1-2H3

Calculated Properties

ALogP:

1.576 lipophilicity

TPSA:

96.97 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2308 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001126

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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