SCS-C004665

dendrodolide E

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

Chemical Structure

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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

224.3 Da

Threshold ≤ 500

ALogP

1.14

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H16O4

Molecular Weight:

224.2560 Da

SMILES:

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

InChIKey:

                        BKNQGBKAJUUPBQ-WTPGXBMYSA-N
                        
                    

InChI:

InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2+,7-3+/t9-,11-/m1/s1

Calculated Properties

ALogP:

1.144 lipophilicity

TPSA:

63.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004665

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: CMNPD23427

Biological Activity Data

No bioactivity data available for this compound.

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