SCS-C001231

Menisdaurin E

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

153.2 Da

Threshold ≤ 500

ALogP

0.34

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H11NO2

Molecular Weight:

153.1800 Da

SMILES:

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

InChIKey:

                        DSXVJOCOTNDIEN-BYHGJBBWSA-N
                        
                    

InChI:

InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)5-8(6)11/h3,7-8,10-11H,1-2,5H2/b6-3-/t7-,8-/m0/s1

Calculated Properties

ALogP:

0.342 lipophilicity

TPSA:

64.25 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6250 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001231

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	—	HBV	— Structured numeric value is not available in this record; see the primary reference.	10.3390/molecules200814565 Molecules

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