SCS-C008400

(E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Simple indole alkaloids

Chemical Structure

Structure of (E)-4-(3,4-dihydroxyphenyl)but-3-en-2-one

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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

254.1 Da

Threshold ≤ 500

ALogP

2.11

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H8BrNO2

Molecular Weight:

254.0830 Da

SMILES:

O=C(CO)c1c[nH]c2ccc(Br)cc12

InChIKey:

                        HEBCVYNJGWFOFC-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H8BrNO2/c11-6-1-2-9-7(3-6)8(4-12-9)10(14)5-13/h1-4,12-13H,5H2

Calculated Properties

ALogP:

2.105 lipophilicity

TPSA:

53.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008400

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Simple indole alkaloids

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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