SCS-C006162

(±)-penilactone F

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Download: SDF SMILES

Source Information

Aspergillus spelaeus (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus spelaeus

South China Sea · 21.573° N, 109.767° E

DOI: 10.3390/md23060251 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

224.3 Da

Threshold ≤ 500

ALogP

1.25

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O4

Molecular Weight:

224.2560 Da

SMILES:

CC(O)C(C)OC(=O)Cc1ccc(O)cc1

InChIKey:

                        JMXMEWDLUXYMPK-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C12H16O4/c1-8(13)9(2)16-12(15)7-10-3-5-11(14)6-4-10/h3-6,8-9,13-14H,7H2,1-2H3

Calculated Properties

ALogP:

1.247 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4167 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006162

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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