SCS-C000456

phomalichenone J

Pathway: Polyketides Superclass: Chromanes Class: Chromones

Chemical Structure

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Source Information

Parengyodontium album SCSIO 40430 (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Cordycipitaceae Genus Parengyodontium Species Parengyodontium album

South China Sea

DOI: 10.1039/d1ob00869b · Organic & Biomolecular Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

252.3 Da

Threshold ≤ 500

ALogP

1.64

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O5

Molecular Weight:

252.2660 Da

SMILES:

CCc1c(O)cc(OC)c2c1O[C@@](O)(CC)C2=O

InChIKey:

                        SVRSZCYQRLLDAP-ZDUSSCGKSA-N
                        
                    

InChI:

InChI=1S/C13H16O5/c1-4-7-8(14)6-9(17-3)10-11(7)18-13(16,5-2)12(10)15/h6,14,16H,4-5H2,1-3H3/t13-/m0/s1

Calculated Properties

ALogP:

1.637 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4615 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000456

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Chromones

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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