SCS-C005390

racemosin A

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

Chemical Structure

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Source Information

Caulerpa racemosa (NA)

Kingdom Viridiplantae Phylum Chlorophyta Class Ulvophyceae Order Bryopsidales Family Caulerpaceae Genus Caulerpa Species Caulerpa racemosa

Zhanjiang

DOI: 10.1016/j.fitote.2013.08.014 · Fitoterapia

Drug-likeness (Lipinski Ro5)

Molecular Weight

346.3 Da

Threshold ≤ 500

ALogP

2.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H14N2O4

Molecular Weight:

346.3400 Da

SMILES:

COC(=O)C(/C=C1\C(=O)Nc2ccccc21)=C1\Nc2ccccc2C1=O

InChIKey:

                        NMKVJFZJABIXNQ-JXJQRNQUSA-N
                        
                    

InChI:

InChI=1S/C20H14N2O4/c1-26-20(25)14(17-18(23)12-7-3-5-9-16(12)21-17)10-13-11-6-2-4-8-15(11)22-19(13)24/h2-10,21H,1H3,(H,22,24)/b13-10-,17-14-

Calculated Properties

ALogP:

2.758 lipophilicity

TPSA:

84.50 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (2 aromatic)

Chiral Centers:

Fsp³:

0.0500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005390

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 CMNPD: CMNPD24998

Biological Activity Data

No bioactivity data available for this compound.

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