SCS-C001497

trigonelline

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine 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

137.1 Da

Threshold ≤ 500

ALogP

-1.13

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C7H7NO2

Molecular Weight:

137.1400 Da

SMILES:

C[n+]1cccc(C(=O)[O-])c1

InChIKey:

                        WWNNZCOKKKDOPX-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3

Calculated Properties

ALogP:

-1.125 lipophilicity

TPSA:

44.01 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.1429 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001497

NPClassifier Pathway:

Alkaloids

NPClassifier Superclass:

Nicotinic acid alkaloids

NPClassifier Class:

Pyridine 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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