SCS-C003889

sarelengan C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

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Source Information

Sarcophyton elegans (NA)

Kingdom Metazoa Phylum Cnidaria Class Anthozoa Order Malacalcyonacea Family Alcyoniidae Genus Sarcophyton Species Sarcophyton elegans

Xisha Islands

DOI: 10.3390/md15040085 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

344.5 Da

Threshold ≤ 500

ALogP

4.43

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C21H28O4

Molecular Weight:

344.4510 Da

SMILES:

COC(=O)/C1=C\CC[C@]2(C)OC(=CC2=O)/C(C)=C/C=C(/C(C)C)CC1

InChIKey:

                        FNBVEADBGLCRBQ-VHSHLYQYSA-N
                        
                    

InChI:

InChI=1S/C21H28O4/c1-14(2)16-9-8-15(3)18-13-19(22)21(4,25-18)12-6-7-17(11-10-16)20(23)24-5/h7-9,13-14H,6,10-12H2,1-5H3/b15-8+,16-9+,17-7-/t21-/m0/s1

Calculated Properties

ALogP:

4.430 lipophilicity

TPSA:

52.60 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.5238 fraction sp³ carbon

Database Information

Compound ID:

SCS-C003889

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Diterpenoids

NPClassifier Class:

Cembrane diterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD29676

Biological Activity Data

No bioactivity data available for this compound.

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