SCS-C002879

penikellide A

Pathway: Polyketides Superclass: Diphenyl ethers (DPEs) Class: Fungal DPEs

Chemical Structure

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Source Information

Penicillium sp. (soft coral-derived fungus)

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

Hainan Island

DOI: 10.1016/j.phytol.2014.03.012 · Phytochemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

372.4 Da

Threshold ≤ 500

ALogP

4.36

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H24O6

Molecular Weight:

372.4170 Da

SMILES:

COc1c(/C=C/C(C)C)ccc(Oc2c(O)cc(C)cc2CO)c1C(=O)O

InChIKey:

                        JFQIIRFVRBOGJG-AATRIKPKSA-N
                        
                    

InChI:

InChI=1S/C21H24O6/c1-12(2)5-6-14-7-8-17(18(21(24)25)20(14)26-4)27-19-15(11-22)9-13(3)10-16(19)23/h5-10,12,22-23H,11H2,1-4H3,(H,24,25)/b6-5+

Calculated Properties

ALogP:

4.361 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002879

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Diphenyl ethers (DPEs)

NPClassifier Class:

Fungal DPEs

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24919

Biological Activity Data

No bioactivity data available for this compound.

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