SCS-C005674

meyeroguilline D

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

Chemical Structure

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Source Information

Phomopsis phaseoli (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Diaporthales Family Diaporthaceae Genus Phomopsis Species Phomopsis phaseoli

Guangzhou

DOI: 10.1016/j.bmcl.2017.01.029 · Bioorganic & Medicinal Chemistry Letters

Drug-likeness (Lipinski Ro5)

Molecular Weight

209.2 Da

Threshold ≤ 500

ALogP

0.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H11NO4

Molecular Weight:

209.2010 Da

SMILES:

O=C1c2cc(O)cc(O)c2CN1CCO

InChIKey:

                        BWNNSNNNURILRN-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H11NO4/c12-2-1-11-5-8-7(10(11)15)3-6(13)4-9(8)14/h3-4,12-14H,1-2,5H2

Calculated Properties

ALogP:

0.046 lipophilicity

TPSA:

81.00 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005674

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Isoindole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29168

Biological Activity Data

No bioactivity data available for this compound.

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