SCS-C003377

sinularianin F

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Farnesane sesquiterpenoids

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

Dongluo Island

DOI: 10.3390/md11124741 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

264.4 Da

Threshold ≤ 500

ALogP

2.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C16H24O3

Molecular Weight:

264.3650 Da

SMILES:

C=C/C(C)=C\CCC(C)(OC)C1C(=O)C=C(C)C1O

InChIKey:

                        ZSDRAYJWKLHQAL-FLIBITNWSA-N
                        
                    

InChI:

InChI=1S/C16H24O3/c1-6-11(2)8-7-9-16(4,19-5)14-13(17)10-12(3)15(14)18/h6,8,10,14-15,18H,1,7,9H2,2-5H3/b11-8-

Calculated Properties

ALogP:

2.810 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5625 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003377

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Farnesane sesquiterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD23972

Biological Activity Data

No bioactivity data available for this compound.

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