SCS-C006533

xishaklyane M

Pathway: Terpenoids Superclass: 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

320.5 Da

Threshold ≤ 500

ALogP

3.75

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H32O3

Molecular Weight:

320.4730 Da

SMILES:

CC1=C2C[C@@H](/C(C)=C/[C@@H](O)[C@H]3OC3(C)C)CC[C@]2(C)[C@H](O)CC1

InChIKey:

                        IRGXBFDSALPLAD-YILOEFHTSA-N
                        
                    

InChI:

InChI=1S/C20H32O3/c1-12-6-7-17(22)20(5)9-8-14(11-15(12)20)13(2)10-16(21)18-19(3,4)23-18/h10,14,16-18,21-22H,6-9,11H2,1-5H3/b13-10+/t14-,16+,17+,18+,20-/m0/s1

Calculated Properties

ALogP:

3.749 lipophilicity

TPSA:

52.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006533

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

N/A

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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