SCS-C002919

xylogranatinin

Pathway: Alkaloids Superclass: Nicotinic acid alkaloids Class: Pyridine alkaloids

Chemical Structure

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Source Information

Xylocarpus granatum (Mangrove)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Sapindales Family Meliaceae Genus Xylocarpus Species Xylocarpus granatum

Hainan Island

DOI: 10.1007/s10600-007-0154-6 · Chemistry of Natural Compounds

Drug-likeness (Lipinski Ro5)

Molecular Weight

192.2 Da

Threshold ≤ 500

ALogP

0.41

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C9H8N2O3

Molecular Weight:

192.1740 Da

SMILES:

COc1cn2c(=O)ccc(O)c2cn1

InChIKey:

                        ATJLTTDKKHOYFB-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C9H8N2O3/c1-14-8-5-11-6(4-10-8)7(12)2-3-9(11)13/h2-5,12H,1H3

Calculated Properties

ALogP:

0.409 lipophilicity

TPSA:

63.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (2 aromatic)

Chiral Centers:

Fsp³:

0.1111 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002919

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 CMNPD: CMNPD17490

Biological Activity Data

No bioactivity data available for this compound.

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