SCS-C002769

(S)-(+)-pyrenocine E

Pathway: Polyketides Superclass: Cyclic polyketides Class: 2-pyrone derivatives

Chemical Structure

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Source Information

Penicillium camemberti (NA)

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

Wenchang

DOI: 10.6023/cjoc201803017 · Chinese Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

240.3 Da

Threshold ≤ 500

ALogP

1.56

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O5

Molecular Weight:

240.2550 Da

SMILES:

COc1cc(=O)oc(C)c1C(=O)C[C@H](C)OC

InChIKey:

                        VYMFDNISAJNCNA-ZETCQYMHSA-N
                        
                    

InChI:

InChI=1S/C12H16O5/c1-7(15-3)5-9(13)12-8(2)17-11(14)6-10(12)16-4/h6-7H,5H2,1-4H3/t7-/m0/s1

Calculated Properties

ALogP:

1.565 lipophilicity

TPSA:

65.74 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002769

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

2-pyrone derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30910

Biological Activity Data

No bioactivity data available for this compound.

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