SCS-C004506

dendrodolide D

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

242.3 Da

Threshold ≤ 500

ALogP

0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H18O5

Molecular Weight:

242.2710 Da

SMILES:

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

InChIKey:

                        RJASZLOHRFNJHC-RVCAHGBTSA-N
                        
                    

InChI:

InChI=1S/C12H18O5/c1-8-5-11(15)6-9(13)3-2-4-10(14)7-12(16)17-8/h2,4,8,10-11,14-15H,3,5-7H2,1H3/b4-2+/t8-,10-,11-/m1/s1

Calculated Properties

ALogP:

0.339 lipophilicity

TPSA:

83.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004506

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: CMNPD23426

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds