SCS-C004922

dendrodolide B

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

Chemical Structure

Loading 3D structure...

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

Dendrodochium sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Hypocreales Family Bionectriaceae Genus Dendrodochium Species NA

South China Sea

DOI: 10.1021/jo400861j · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

256.3 Da

Threshold ≤ 500

ALogP

0.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H20O5

Molecular Weight:

256.2980 Da

SMILES:

CO[C@H]1CC(=O)C/C=C/[C@@H](O)CC(=O)O[C@H](C)C1

InChIKey:

                        FRGUXEKVISRIEL-YGTWESLQSA-N
                        
                    

InChI:

InChI=1S/C13H20O5/c1-9-6-12(17-2)7-10(14)4-3-5-11(15)8-13(16)18-9/h3,5,9,11-12,15H,4,6-8H2,1-2H3/b5-3+/t9-,11-,12-/m1/s1

Calculated Properties

ALogP:

0.993 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6923 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004922

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: CMNPD23424

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds