SCS-C008078

lemnardosinane G

Pathway: Terpenoids Superclass: Sesquiterpenoids Class: Eremophilane sesquiterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Lemnalia sp. (soft coral)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Nephtheidae Genus Lemnalia Species NA

South China Sea

DOI: 10.1021/acs.joc.0c02463 · The Journal of Organic Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

276.4 Da

Threshold ≤ 500

ALogP

3.45

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C17H24O3

Molecular Weight:

276.3760 Da

SMILES:

C=C(COC(C)=O)[C@H]1C(=O)CCC2=CCC[C@H](C)[C@]21C

InChIKey:

                        XARUFEVDECKOMX-AFAVFJNCSA-N
                        
                    

InChI:

InChI=1S/C17H24O3/c1-11(10-20-13(3)18)16-15(19)9-8-14-7-5-6-12(2)17(14,16)4/h7,12,16H,1,5-6,8-10H2,2-4H3/t12-,16-,17+/m0/s1

Calculated Properties

ALogP:

3.447 lipophilicity

TPSA:

43.37 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.6471 fraction sp³ carbon

Database Information

Compound ID:

SCS-C008078

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Sesquiterpenoids

NPClassifier Class:

Eremophilane sesquiterpenoids

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.

Back to Compounds