SCS-C003287

tagalphenylpropanoidin A

Pathway: Shikimates and Phenylpropanoids Superclass: Phenylpropanoids (C6-C3) Class: Cinnamic acids and derivatives

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.

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Source Information

Ceriops tagal (NA)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Ceriops Species Ceriops tagal

Hainan Island

DOI: 10.1080/14786419.2017.1395435 · Natural Product Research

Drug-likeness (Lipinski Ro5)

Molecular Weight

268.3 Da

Threshold ≤ 500

ALogP

1.60

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16O6

Molecular Weight:

268.2650 Da

SMILES:

COC(=O)/C=C/c1cc(OC)c(OC)c(O)c1OC

InChIKey:

                        AFBFQYKBMBAWFD-AATRIKPKSA-N
                        
                    

InChI:

InChI=1S/C13H16O6/c1-16-9-7-8(5-6-10(14)17-2)12(18-3)11(15)13(9)19-4/h5-7,15H,1-4H3/b6-5+

Calculated Properties

ALogP:

1.604 lipophilicity

TPSA:

74.22 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3077 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003287

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenylpropanoids (C6-C3)

NPClassifier Class:

Cinnamic acids and derivatives

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD31505

Biological Activity Data

No bioactivity data available for this compound.

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