SCS-C004726

dendrodolide H

Pathway: Polyketides Superclass: Macrolides Class: Macrolide lactones

Chemical Structure

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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

0.15

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]2O[C@H]2[C@@H](O)C/C=C/[C@@H](O)CC(=O)O1

InChIKey:

                        AMANELAQTJACDQ-DHGJCGMNSA-N
                        
                    

InChI:

InChI=1S/C12H18O5/c1-7-5-10-12(17-10)9(14)4-2-3-8(13)6-11(15)16-7/h2-3,7-10,12-14H,4-6H2,1H3/b3-2+/t7-,8-,9+,10+,12+/m1/s1

Calculated Properties

ALogP:

0.147 lipophilicity

TPSA:

79.29 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004726

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: CMNPD23430

Biological Activity Data

No bioactivity data available for this compound.

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