SCS-C005706

peniciazaphilone E

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

384.9 Da

Threshold ≤ 500

ALogP

1.44

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C19H25ClO6

Molecular Weight:

384.8560 Da

SMILES:

C[C@H]1CCO[C@H]1[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1

InChIKey:

                        PJDCNSBNJSJJQM-PYRXNXNBSA-N
                        
                    

InChI:

InChI=1S/C19H25ClO6/c1-10-5-7-25-17(10)18(2,23)6-4-11-8-12-13(9-26-11)15(21)19(3,24)16(22)14(12)20/h4,6,8,10,13,15,17,21,23-24H,5,7,9H2,1-3H3/b6-4+/t10-,13+,15+,17+,18+,19+/m0/s1

Calculated Properties

ALogP:

1.436 lipophilicity

TPSA:

96.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.6316 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005706

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: CMNPD30670

Biological Activity Data

No bioactivity data available for this compound.

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