SCS-C001849

Sinularone I

Pathway: Fatty acids Glycoside

Chemical Structure

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Source Information

Sinularia verruca (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Sinulariidae Genus Sinularia Species Sinularia verruca

Ximao Island · -8 m

DOI: 10.1021/acs.jnatprod.6b00031 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

354.5 Da

Threshold ≤ 500

ALogP

4.42

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O5

Molecular Weight:

354.4870 Da

SMILES:

CCOC(=O)CCCCCCCCCCC[C@]1(O)OC(=O)C(C)=C1C

InChIKey:

                        SDOLZDGITLANCL-FQEVSTJZSA-N
                        
                    

InChI:

InChI=1S/C20H34O5/c1-4-24-18(21)14-12-10-8-6-5-7-9-11-13-15-20(23)17(3)16(2)19(22)25-20/h23H,4-15H2,1-3H3/t20-/m0/s1

Calculated Properties

ALogP:

4.422 lipophilicity

TPSA:

72.83 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001849

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

Glycoside:

Yes

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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