SCS-C001227

Marinoid H

Pathway: Carbohydrates Superclass: Saccharides Class: Monosaccharides

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

542.4 Da

Threshold ≤ 500

ALogP

-4.86

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

3 violations (MW, HBD, HBA) — not drug-like by Ro5

Chemical Properties

Molecular Formula:

C20H30O17

Molecular Weight:

542.4430 Da

SMILES:

O=C1C=CC[C@@H](O[C@@H]2O[C@H](O)O[C@@H]3O[C@@H](O[C@@H]4O[C@H](O[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H](O)[C@@H]4O)O[C@@H](O)[C@@H]2O)CC1

InChIKey:

                        PPSRGZRAJOBDCH-MGBPJGNVSA-N
                        
                    

InChI:

InChI=1S/C20H30O17/c21-6-2-1-3-7(5-4-6)30-17-12(26)14(28)32-20-36-16-10(24)8(22)9(23)15(33-16)31-13(27)11(25)18(37-20)35-19(29)34-17/h1-2,7-20,22-29H,3-5H2/t7-,8-,9+,10+,11+,12+,13-,14-,15+,16+,17-,18-,19+,20-/m1/s1

Calculated Properties

ALogP:

-4.857 lipophilicity

TPSA:

252.75 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

4 (0 aromatic)

Chiral Centers:

Fsp³:

0.8500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001227

NPClassifier Pathway:

Carbohydrates

NPClassifier Superclass:

Saccharides

NPClassifier Class:

Monosaccharides

Glycoside:

NPClassifier Status:

Classified

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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