SCS-C005351

1,2,6,7-tetrathiecane-4,9-diol

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

Zhanjiang

DOI: 10.1016/j.phytochem.2009.06.014 · Phytochemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

244.4 Da

Threshold ≤ 500

ALogP

1.48

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C6H12O2S4

Molecular Weight:

244.4300 Da

SMILES:

O[C@H]1CSSC[C@@H](O)CSSC1

InChIKey:

                        PDDAWBKYAQATSA-OLQVQODUSA-N
                        
                    

InChI:

InChI=1S/C6H12O2S4/c7-5-1-9-10-3-6(8)4-12-11-2-5/h5-8H,1-4H2/t5-,6+

Calculated Properties

ALogP:

1.485 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

1.0000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005351

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 CMNPD: CMNPD19628

Biological Activity Data

No bioactivity data available for this compound.

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