SCS-C003672

microsphaerophthalide I

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

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Source Information

Diaporthe sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Diaporthe Species NA

Sanya

DOI: 10.3389/fchem.2018.00282 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

296.3 Da

Threshold ≤ 500

ALogP

1.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H16O7

Molecular Weight:

296.2750 Da

SMILES:

COCc1c(O)c(C(C)=O)c2c(c1OC)C(=O)O[C@H]2OC

InChIKey:

                        WLQHOYVNIONBHA-CQSZACIVSA-N
                        
                    

InChI:

InChI=1S/C14H16O7/c1-6(15)8-9-10(13(17)21-14(9)20-4)12(19-3)7(5-18-2)11(8)16/h14,16H,5H2,1-4H3/t14-/m1/s1

Calculated Properties

ALogP:

1.565 lipophilicity

TPSA:

91.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.4286 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003672

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: CMNPD30893

Biological Activity Data

No bioactivity data available for this compound.

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