SCS-C001293

guignardic acid

Pathway: Shikimates and Phenylpropanoids

Chemical Structure

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Source Information

Aspergillus flavipes AIL8 (NA)

Kingdom Fungi Phylum Ascomycota Class Eurotiomycetes Order Eurotiales Family Aspergillaceae Genus Aspergillus Species Aspergillus flavipes

Daya Bay

DOI: 10.1016/j.fitote.2014.03.021 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.3 Da

Threshold ≤ 500

ALogP

2.04

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H14O5

Molecular Weight:

262.2600 Da

SMILES:

CC(C)[C@@]1(C(=O)O)OC(=O)/C(=C/c2ccccc2)O1

InChIKey:

                        UDHDTCIFHXXHPE-MSKHEQNASA-N
                        
                    

InChI:

InChI=1S/C14H14O5/c1-9(2)14(13(16)17)18-11(12(15)19-14)8-10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)/b11-8-/t14-/m0/s1

Calculated Properties

ALogP:

2.038 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.2857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001293

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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