SCS-C002573

daldiniside A

Pathway: Polyketides Glycoside

Chemical Structure

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Source Information

Daldinia eschscholtzii (NA)

Kingdom Fungi Phylum Ascomycota Class Sordariomycetes Order Xylariales Family Hypoxylaceae Genus Daldinia Species Daldinia eschscholtzii

Haikou

DOI: 10.3390/md12115563 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

312.3 Da

Threshold ≤ 500

ALogP

-0.29

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O7

Molecular Weight:

312.3180 Da

SMILES:

C[C@@H]1C[C@@H](O)c2c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cccc2O1

InChIKey:

                        YZHXEQPQTJRHFC-UEIOZHCVSA-N
                        
                    

InChI:

InChI=1S/C15H20O7/c1-7-5-8(17)12-9(20-7)3-2-4-10(12)21-15-14(19)13(18)11(6-16)22-15/h2-4,7-8,11,13-19H,5-6H2,1H3/t7-,8-,11-,13-,14-,15+/m1/s1

Calculated Properties

ALogP:

-0.291 lipophilicity

TPSA:

108.61 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (1 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002573

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24885

Biological Activity Data

No bioactivity data available for this compound.

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