SCS-C001228

Menisdaurin B

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

Beibu Gulf

DOI: 10.3390/molecules200814565 · Molecules

Drug-likeness (Lipinski Ro5)

Molecular Weight

377.4 Da

Threshold ≤ 500

ALogP

-2.68

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C16H27NO9

Molecular Weight:

377.3900 Da

SMILES:

CO[C@@H]1C=CC(=CCN)C[C@@H]1O[C@@H]1O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O

InChIKey:

                        XZIONCSYXZERTQ-ZSUZJQEQSA-N
                        
                    

InChI:

InChI=1S/C16H27NO9/c1-23-9-3-2-8(4-5-17)6-10(9)24-16-14(21)12(19)13(20)15(22)25-11(7-18)26-16/h2-4,9-16,18-22H,5-7,17H2,1H3/t9-,10+,11+,12-,13+,14+,15+,16-/m1/s1

Calculated Properties

ALogP:

-2.676 lipophilicity

TPSA:

164.09 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001228

NPClassifier Pathway:

N/A

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

No classification

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antiviral	EC50	HBV	5.1 ± 0.2 μg/mL	10.3390/molecules200814565 Molecules

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