SCS-C006527

xishaklyane F

Pathway: Terpenoids Superclass: Diterpenoids Class: Lobane diterpenoids

Chemical Structure

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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

346.5 Da

Threshold ≤ 500

ALogP

4.99

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C22H34O3

Molecular Weight:

346.5110 Da

SMILES:

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

InChIKey:

                        JRTFCPQALWBONL-GSTYUIDBSA-N
                        
                    

InChI:

InChI=1S/C22H34O3/c1-8-22(7)13-11-18(14-20(22)16(2)3)19(15-25-17(4)23)10-9-12-21(5,6)24/h8-10,12,18,20,24H,1-2,11,13-15H2,3-7H3/b12-9+,19-10+/t18-,20+,22-/m0/s1

Calculated Properties

ALogP:

4.988 lipophilicity

TPSA:

46.53 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.5909 fraction sp³ carbon

Database Information

Compound ID:

SCS-C006527

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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