SCS-C003260

sinularone E

Pathway: Terpenoids Superclass: Apocarotenoids Class: Apocarotenoids(ε-)

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

252.4 Da

Threshold ≤ 500

ALogP

2.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H24O3

Molecular Weight:

252.3540 Da

SMILES:

C[C@H]1CC[C@@H]([C@](C)(O)CC2=CC(C)(C)CC2=O)O1

InChIKey:

                        GSFSPZAVTKGYTI-VZJVUDMVSA-N
                        
                    

InChI:

InChI=1S/C15H24O3/c1-10-5-6-13(18-10)15(4,17)8-11-7-14(2,3)9-12(11)16/h7,10,13,17H,5-6,8-9H2,1-4H3/t10-,13-,15+/m0/s1

Calculated Properties

ALogP:

2.620 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003260

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids

NPClassifier Class:

Apocarotenoids(ε-)

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD22782

Biological Activity Data

No bioactivity data available for this compound.

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