SCS-C006534

xishaklyane N

Pathway: Terpenoids Superclass: Diterpenoids Class: Xeniaphyllane diterpenoids

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

Klyxum molle (NA)

Original source name: Klyxum molle | K. molle

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Cladiellidae Genus Klyxum Species Klyxum molle

South China Sea · -20 m

DOI: 10.3390/md21060362 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

304.5 Da

Threshold ≤ 500

ALogP

4.39

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O2

Molecular Weight:

304.4740 Da

SMILES:

C=C1CCC[C@H]2[C@@H]1C[C@H](/C(C)=C/C=C/C(C)(C)O)C[C@@]2(C)O

InChIKey:

                        JAPULIOXNRCNNG-BBYIPXMKSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-14(9-7-11-19(3,4)21)16-12-17-15(2)8-6-10-18(17)20(5,22)13-16/h7,9,11,16-18,21-22H,2,6,8,10,12-13H2,1,3-5H3/b11-7+,14-9+/t16-,17+,18-,20+/m0/s1

Calculated Properties

ALogP:

4.393 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006534

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Xeniaphyllane 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.

Back to Compounds