SCS-C008401

3,4-dihydroxybenzaldehyde

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

Iotrochota sp (marine sponge)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order NA Family NA Genus NA Species NA

South China Sea

DOI: 10.13400/j.cnki.cjmd.2016.04.003

Drug-likeness (Lipinski Ro5)

Molecular Weight

138.1 Da

Threshold ≤ 500

ALogP

0.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H6O3

Molecular Weight:

138.1220 Da

SMILES:

O=Cc1ccc(O)c(O)c1

InChIKey:

                        IBGBGRVKPALMCQ-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

Calculated Properties

ALogP:

0.910 lipophilicity

TPSA:

57.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008401

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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