SCS-C006532

xishaklyane L

Pathway: Terpenoids Superclass: Diterpenoids Class: Prenyleudesmane diterpenoids

Chemical Structure

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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

306.5 Da

Threshold ≤ 500

ALogP

4.62

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O2

Molecular Weight:

306.4900 Da

SMILES:

C/C(=C\C=C\C(C)(C)O)[C@H]1CC[C@]2(C)CCC[C@](C)(O)[C@H]2C1

InChIKey:

                        FCTQUPFSCDWUOY-OMDKZURVSA-N
                        
                    

InChI:

InChI=1S/C20H34O2/c1-15(8-6-10-18(2,3)21)16-9-13-19(4)11-7-12-20(5,22)17(19)14-16/h6,8,10,16-17,21-22H,7,9,11-14H2,1-5H3/b10-6+,15-8+/t16-,17-,19-,20-/m0/s1

Calculated Properties

ALogP:

4.617 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006532

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Prenyleudesmane 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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