SCS-C006528

xishaklyane G

Pathway: Terpenoids Superclass: Diterpenoids Class: Lobane 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

304.5 Da

Threshold ≤ 500

ALogP

4.42

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

InChIKey:

                        ZMKCMJVVVUZUCF-GVKWSFIKSA-N
                        
                    

InChI:

InChI=1S/C20H32O2/c1-8-20(7)12-9-16(13-17(20)14(2)3)15(4)18(21)10-11-19(5,6)22/h8,10-11,16-18,21-22H,1-2,4,9,12-13H2,3,5-7H3/b11-10+/t16-,17+,18+,20-/m0/s1

Calculated Properties

ALogP:

4.415 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.6000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006528

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Lobane 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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