SCS-C004481

penicimarin H

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.

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Source Information

Penicillium citrinum (NA)

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

South China Sea

DOI: 10.3390/md14100177 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

278.3 Da

Threshold ≤ 500

ALogP

2.24

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H18O5

Molecular Weight:

278.3040 Da

SMILES:

COc1ccc(O)c2c1C(=O)O[C@H](CCCC(C)=O)C2

InChIKey:

                        DTZZJVJWGUYQFS-SNVBAGLBSA-N
                        
                    

InChI:

InChI=1S/C15H18O5/c1-9(16)4-3-5-10-8-11-12(17)6-7-13(19-2)14(11)15(18)20-10/h6-7,10,17H,3-5,8H2,1-2H3/t10-/m1/s1

Calculated Properties

ALogP:

2.242 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004481

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: CMNPD27691

Biological Activity Data

No bioactivity data available for this compound.

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