SCS-C002575

daldiniside C

Pathway: Shikimates and Phenylpropanoids Superclass: Coumarins Class: Isocoumarins 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

368.3 Da

Threshold ≤ 500

ALogP

-0.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H20O9

Molecular Weight:

368.3380 Da

SMILES:

C[C@H](O)Cc1cc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(O)c2c(=O)o1

InChIKey:

                        PCNPAUHWAVTBET-DFLGOZCNSA-N
                        
                    

InChI:

InChI=1S/C17H20O9/c1-7(19)2-9-3-8-4-10(5-11(20)13(8)16(23)24-9)25-17-15(22)14(21)12(6-18)26-17/h3-5,7,12,14-15,17-22H,2,6H2,1H3/t7-,12+,14+,15+,17-/m0/s1

Calculated Properties

ALogP:

-0.760 lipophilicity

TPSA:

149.82 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (2 aromatic)

Chiral Centers:

Fsp³:

0.4706 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002575

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Coumarins

NPClassifier Class:

Isocoumarins

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24887

Biological Activity Data

No bioactivity data available for this compound.

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