SCS-C001846

Sinularone A

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

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

286.5 Da

Threshold ≤ 500

ALogP

5.94

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C20H30O

Molecular Weight:

286.5000 Da

SMILES:

C=C(C)[C@@H]1C/C=C(\C)CC/C=C(/C)CC/C=C(/C)CC1=O

InChIKey:

                        FHFFESCITRPPTG-XECYNXTNSA-N
                        
                    

InChI:

InChI=1S/C20H30O/c1-15(2)19-13-12-17(4)10-6-8-16(3)9-7-11-18(5)14-20(19)21/h8,11-12,19H,1,6-7,9-10,13-14H2,2-5H3/b16-8-,17-12+,18-11-/t19-/m0/s1

Calculated Properties

ALogP:

5.941 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001846

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

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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