SCS-C005282

phomolide G

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

Chemical Structure

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Source Information

Phomopsis sp. (fungus)

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

Hong Kong

DOI: 10.1002/ejoc.201501592 · European Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

244.3 Da

Threshold ≤ 500

ALogP

0.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O5

Molecular Weight:

244.2870 Da

SMILES:

CCC[C@@H]1C[C@H](O)[C@@H](O)/C=C/[C@H](O)CC(=O)O1

InChIKey:

                        PTCQELNOCBFIRX-NZEOKLSUSA-N
                        
                    

InChI:

InChI=1S/C12H20O5/c1-2-3-9-7-11(15)10(14)5-4-8(13)6-12(16)17-9/h4-5,8-11,13-15H,2-3,6-7H2,1H3/b5-4+/t8-,9+,10-,11-/m0/s1

Calculated Properties

ALogP:

0.131 lipophilicity

TPSA:

86.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005282

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Macrolides

NPClassifier Class:

Macrolide lactones

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27767

Biological Activity Data

No bioactivity data available for this compound.

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