SCS-C002910

sinularone C

Pathway: Polyketides Superclass: Cyclic polyketides

Chemical Structure

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Source Information

Sinularia sp. (soft coral)

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

Hainan Island

DOI: 10.3390/md10061331 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

236.3 Da

Threshold ≤ 500

ALogP

2.79

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H20O3

Molecular Weight:

236.3110 Da

SMILES:

CCCCC[C@@]12OC(=O)C[C@@H]1C(=O)C(C)=C2C

InChIKey:

                        QDEZXRSOIDPJTE-RISCZKNCSA-N
                        
                    

InChI:

InChI=1S/C14H20O3/c1-4-5-6-7-14-10(3)9(2)13(16)11(14)8-12(15)17-14/h11H,4-8H2,1-3H3/t11-,14+/m1/s1

Calculated Properties

ALogP:

2.788 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002910

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Cyclic polyketides

NPClassifier Class:

N/A

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22780

Biological Activity Data

No bioactivity data available for this compound.

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