SCS-C008402

ethyl vanillin

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylethanoids (C6-C2) Class: Phenylethanoids

Chemical Structure

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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

138.2 Da

Threshold ≤ 500

ALogP

0.93

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H10O2

Molecular Weight:

138.1660 Da

SMILES:

OCCc1cccc(O)c1

InChIKey:

                        AMQIPHZFLIDOCB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C8H10O2/c9-5-4-7-2-1-3-8(10)6-7/h1-3,6,9-10H,4-5H2

Calculated Properties

ALogP:

0.927 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.2500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008402

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylethanoids (C6-C2)

NPClassifier Class:

Phenylethanoids

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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