SCS-C005294

diaporisoindole D

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Isoindole alkaloids

Chemical Structure

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Source Information

Diaporthe abdita (NA)

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

Zhuhai

DOI: 10.1021/acs.joc.8b01738 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

453.5 Da

Threshold ≤ 500

ALogP

3.71

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C26H31NO6

Molecular Weight:

453.5350 Da

SMILES:

CO[C@]1(c2cc(C)cc3c2O[C@H](C(C)(C)O)CO3)NC(=O)c2c(O)ccc(CC=C(C)C)c21

InChIKey:

                        MZRRIONMLYSODP-FNZWTVRRSA-N
                        
                    

InChI:

InChI=1S/C26H31NO6/c1-14(2)7-8-16-9-10-18(28)21-22(16)26(31-6,27-24(21)29)17-11-15(3)12-19-23(17)33-20(13-32-19)25(4,5)30/h7,9-12,20,28,30H,8,13H2,1-6H3,(H,27,29)/t20-,26-/m0/s1

Calculated Properties

ALogP:

3.711 lipophilicity

TPSA:

97.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.4231 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005294

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: CMNPD30880

Biological Activity Data

No bioactivity data available for this compound.

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