SCS-C001226

Marinoid F

Chemical Structure

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Source Information

Avicennia marina (mangrove fruit)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Lamiales Family Acanthaceae Genus Avicennia Species Avicennia marina

Beibu Gulf

DOI: 10.3390/md12052515 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

378.8 Da

Threshold ≤ 500

ALogP

-1.69

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H19ClO9

Molecular Weight:

378.7610 Da

SMILES:

O=c1ccc(CO[C@@H]2O[C@@H](CO)O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)cc(Cl)c1

InChIKey:

                        RMTPEJVMOPGAOL-JLZCTACVSA-N
                        
                    

InChI:

InChI=1S/C15H19ClO9/c16-8-3-7(1-2-9(18)4-8)6-23-15-13(21)11(19)12(20)14(22)24-10(5-17)25-15/h1-4,10-15,17,19-22H,5-6H2/t10-,11+,12-,13-,14-,15+/m0/s1

Calculated Properties

ALogP:

-1.691 lipophilicity

TPSA:

145.91 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (1 aromatic)

Chiral Centers:

Fsp³:

0.5333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001226

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

No bioactivity data available for this compound.

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