SCS-C003905

caulersin

Pathway: Alkaloids Superclass: Tryptophan alkaloids Class: Carbazole alkaloids

Chemical Structure

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Source Information

Caulerpa serrulata (NA)

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

Xisha Islands

DOI: 10.1021/np970149x · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

342.4 Da

Threshold ≤ 500

ALogP

4.10

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H14N2O3

Molecular Weight:

342.3540 Da

SMILES:

COC(=O)c1cc2c([nH]c3ccccc32)c(=O)c2c1[nH]c1ccccc12

InChIKey:

                        RLYAECUXPZNGJY-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C21H14N2O3/c1-26-21(25)14-10-13-11-6-2-4-8-15(11)23-19(13)20(24)17-12-7-3-5-9-16(12)22-18(14)17/h2-10,22-23H,1H3

Calculated Properties

ALogP:

4.102 lipophilicity

TPSA:

74.95 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

5 (5 aromatic)

Chiral Centers:

Fsp³:

0.0476 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003905

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: CMNPD8803

Biological Activity Data

No bioactivity data available for this compound.

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