SCS-C006156

paeciloside A

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Shikimic acids and derivatives | Simple phenolic acids

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Chemical Structure

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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

Mycosphaerella sp. (NA)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Mycosphaerellales Family Mycosphaerellaceae Genus Mycosphaerella Species Mycosphaerella sp.

South China Sea

DOI: 10.3390/md17080483 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

316.3 Da

Threshold ≤ 500

ALogP

-1.05

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C14H20O8

Molecular Weight:

316.3060 Da

SMILES:

Cc1c(O)cc(O)c(C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1C

InChIKey:

                        AZTRQZXCYWRXFG-NQBHXWOUSA-N
                        
                    

InChI:

InChI=1S/C14H20O8/c1-6-7(2)12(9(17)3-8(6)16)14(21)22-5-11(19)13(20)10(18)4-15/h3,10-11,13,15-20H,4-5H2,1-2H3/t10-,11-,13-/m1/s1

Calculated Properties

ALogP:

-1.054 lipophilicity

TPSA:

147.68 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.5000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006156

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Shikimic acids and derivatives Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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