SCS-C004129

menisdaurin D

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

315.3 Da

Threshold ≤ 500

ALogP

-1.83

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H21NO7

Molecular Weight:

315.3220 Da

SMILES:

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

InChIKey:

                        XUADVCPTUKSFOK-VIRGIIOGSA-N
                        
                    

InChI:

InChI=1S/C14H21NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h3,8-14,16-20H,1-2,5-6H2/b7-3-/t8-,9-,10+,11+,12-,13+,14+/m0/s1

Calculated Properties

ALogP:

-1.834 lipophilicity

TPSA:

143.40 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7857 fraction sp³ carbon

Database Information

Compound ID:

SCS-C004129

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: CMNPD27065

Biological Activity Data

No bioactivity data available for this compound.

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