SCS-C005399

racemosin B

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carbazole 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

314.3 Da

Threshold ≤ 500

ALogP

4.74

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H14N2O2

Molecular Weight:

314.3400 Da

SMILES:

COC(=O)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12

InChIKey:

                        JRIFKVZJKHBLHV-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C20H14N2O2/c1-24-20(23)14-10-13-11-6-2-4-8-15(11)21-18(13)17-12-7-3-5-9-16(12)22-19(14)17/h2-10,21-22H,1H3

Calculated Properties

ALogP:

4.742 lipophilicity

TPSA:

57.88 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.0500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005399

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Tryptophan alkaloids

NPClassifier Class:

Carbazole alkaloids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD24999

Biological Activity Data

No bioactivity data available for this compound.

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