SCS-C003628

(±)-microsphaerophthalide H

Pathway: Polyketides Superclass: Cyclic polyketides Class: Phthalide derivatives

Chemical Structure

Structure of (±)-microsphaerophthalide H

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

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

298.3 Da

Threshold ≤ 500

ALogP

1.51

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H18O7

Molecular Weight:

298.2910 Da

SMILES:

COCc1c(O)c(COC)c2c(c1OC)C(=O)OC2OC

InChIKey:

                        CWGNLQSHRJXKGU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C14H18O7/c1-17-5-7-9-10(13(16)21-14(9)20-4)12(19-3)8(6-18-2)11(7)15/h14-15H,5-6H2,1-4H3

Calculated Properties

ALogP:

1.509 lipophilicity

TPSA:

83.45 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003628

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: CMNPD30892

Biological Activity Data

No bioactivity data available for this compound.

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