SCS-C001499

bursatellin

Pathway: Alkaloids Superclass: Pseudoalkaloids Class: Phenylalanine-derived alkaloids

Chemical Structure

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Source Information

Jorunna funebris (nudibranch)

Kingdom Metazoa Phylum Mollusca Class Gastropoda Order Nudibranchia Family Discodorididae Genus Jorunna Species Jorunna funebris

Xidao Island · -15-20m

DOI: 10.1007/s42995-021-00096-w · Marine Life Science & Technology

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.3 Da

Threshold ≤ 500

ALogP

0.12

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H16N2O4

Molecular Weight:

264.2810 Da

SMILES:

N#CCCOc1ccc([C@@H](O)[C@@H](CO)NC=O)cc1

InChIKey:

                        JJOCQIWGYDLOEN-CHWSQXEVSA-N
                        
                    

InChI:

InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17)/t12-,13-/m1/s1

Calculated Properties

ALogP:

0.119 lipophilicity

TPSA:

102.58 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3846 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001499

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Pseudoalkaloids

NPClassifier Class:

Phenylalanine-derived alkaloids

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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