SCS-C003234

pleosporallin F

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Download: SDF SMILES

Source Information

unidentified order Pleosporales (NA)

Original source name: Unknown sp.|unidentified species of Order Pleosporales

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Pleosporales Family NA Genus NA Species NA

Hainan Island

DOI: 10.1016/j.tetlet.2015.09.079 · Tetrahedron Letters

Unknown sp. (NA)

Original source name: Unknown sp.|unidentified species of Order Pleosporales

Kingdom Fungi Phylum NA Class NA Order NA Family NA Genus Unknown Species NA

Hainan Island

DOI: 10.1016/j.tetlet.2015.09.079 · Tetrahedron Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

292.3 Da

Threshold ≤ 500

ALogP

3.16

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H20O5

Molecular Weight:

292.3310 Da

SMILES:

COc1c(C)c(OCC=C(C)C)cc2c1[C@H](OC)OC2=O

InChIKey:

                        DPHHMTBECGWKSG-MRXNPFEDSA-N
                        
                    

InChI:

InChI=1S/C16H20O5/c1-9(2)6-7-20-12-8-11-13(14(18-4)10(12)3)16(19-5)21-15(11)17/h6,8,16H,7H2,1-5H3/t16-/m1/s1

Calculated Properties

ALogP:

3.164 lipophilicity

TPSA:

53.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4375 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003234

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

Phthalide derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD26173

Biological Activity Data

No bioactivity data available for this compound.

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