SCS-C005707

penicilazaphilone D

Pathway: Polyketides Superclass: Chromanes Class: Azaphilones

Chemical Structure

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Source Information

Penicillium sclerotiorum (NA)

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

Shantou

DOI: 10.1039/c7ra13327h · RSC Advances

Drug-likeness (Lipinski Ro5)

Molecular Weight

298.7 Da

Threshold ≤ 500

ALogP

0.85

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H15ClO5

Molecular Weight:

298.7220 Da

SMILES:

CC(=O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1

InChIKey:

                        UJVLDBPBZYHNOB-ZMAPLJKYSA-N
                        
                    

InChI:

InChI=1S/C14H15ClO5/c1-7(16)3-4-8-5-9-10(6-20-8)12(17)14(2,19)13(18)11(9)15/h3-5,10,12,17,19H,6H2,1-2H3/b4-3+/t10-,12-,14-/m1/s1

Calculated Properties

ALogP:

0.849 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005707

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Chromanes

NPClassifier Class:

Azaphilones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30669

Biological Activity Data

No bioactivity data available for this compound.

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