SCS-C000216

7-deoxy-7,8-didehydrosydonic acid

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

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Chemical Structure

Structure of 7-deoxy-7,8-didehydrosydonic acid

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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

Aspergillus sp. (coral-derived fungus)

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

South China Sea

DOI: 10.3390/md8040941 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

248.3 Da

Threshold ≤ 500

ALogP

3.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20O3

Molecular Weight:

248.3200 Da

SMILES:

C/C(=C/CCC(C)C)c1ccc(C(=O)O)cc1O

InChIKey:

                        YAENMSVMNMYVJB-WDZFZDKYSA-N
                        
                    

InChI:

InChI=1S/C15H20O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h6-10,16H,4-5H2,1-3H3,(H,17,18)/b11-6-

Calculated Properties

ALogP:

3.930 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000216

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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