SCS-C000578

3-indolylpropenoate

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

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

Fascaplysinopsis reticulata (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Dictyoceratida Family Thorectidae Genus Fascaplysinopsis Species Fascaplysinopsis reticulata

Xisha Islands

DOI: 10.1038/s41598-019-38696-3 · Scientific Reports

Drug-likeness (Lipinski Ro5)

Molecular Weight

201.2 Da

Threshold ≤ 500

ALogP

2.35

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H11NO2

Molecular Weight:

201.2250 Da

SMILES:

COC(=O)/C=C/c1c[nH]c2ccccc12

InChIKey:

                        JKVXFZPEUCTHQO-VOTSOKGWSA-N
                        
                    

InChI:

InChI=1S/C12H11NO2/c1-15-12(14)7-6-9-8-13-11-5-3-2-4-10(9)11/h2-8,13H,1H3/b7-6+

Calculated Properties

ALogP:

2.354 lipophilicity

TPSA:

42.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.0833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C000578

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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