SCS-C004127

menisdaurin B

Pathway: Amino acids and Peptides Superclass: Amino acid glycosides Class: Cyanogenic glycosides Glycoside

Chemical Structure

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Source Information

Bruguiera gymnorrhiza (mangrove plant)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Malpighiales Family Rhizophoraceae Genus Bruguiera Species Bruguiera gymnorrhiza

Beilun River

DOI: 10.3390/molecules200814565 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

327.3 Da

Threshold ≤ 500

ALogP

-1.40

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21NO7

Molecular Weight:

327.3330 Da

SMILES:

CO[C@H]1C=C/C(=C/C#N)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1

InChIKey:

                        YXZQVDUYZDQKCK-RBJOCFLWSA-N
                        
                    

InChI:

InChI=1S/C15H21NO7/c1-21-9-3-2-8(4-5-16)10(6-9)22-15-14(20)13(19)12(18)11(7-17)23-15/h2-4,9-15,17-20H,6-7H2,1H3/b8-4-/t9-,10-,11+,12+,13-,14+,15+/m0/s1

Calculated Properties

ALogP:

-1.404 lipophilicity

TPSA:

132.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6667 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004127

NPClassifier Pathway:

Amino acids and Peptides

NPClassifier Superclass:

Amino acid glycosides

NPClassifier Class:

Cyanogenic glycosides

Glycoside:

Yes

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD27063

Biological Activity Data

No bioactivity data available for this compound.

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