SCS-C001117

sonneradon B

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sonneratia apetala (mangrove plant)

Kingdom Viridiplantae Phylum Streptophyta Class Magnoliopsida Order Myrtales Family Lythraceae Genus Sonneratia Species Sonneratia apetala

Beibu Gulf

DOI: 10.1016/j.bioorg.2020.103813 · Bioorganic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

360.3 Da

Threshold ≤ 500

ALogP

-1.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (HBD) — borderline drug-like

Chemical Properties

Molecular Formula:

C15H20O10

Molecular Weight:

360.3150 Da

SMILES:

O=C(O)/C=C/c1c(O)c(O)c(O)c(CO)c1C[C@@H](O)[C@@H](O)[C@@H](O)CO

InChIKey:

                        XHEUTIHGSSQSSY-FLQKBPHXSA-N
                        
                    

InChI:

InChI=1S/C15H20O10/c16-4-8-7(3-9(18)14(24)10(19)5-17)6(1-2-11(20)21)12(22)15(25)13(8)23/h1-2,9-10,14,16-19,22-25H,3-5H2,(H,20,21)/b2-1+/t9-,10+,14-/m1/s1

Calculated Properties

ALogP:

-1.989 lipophilicity

TPSA:

199.14 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.4000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001117

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.

Back to Compounds