SCS-C003852

sarcophyolide C

Pathway: Terpenoids Superclass: Diterpenoids Class: Cembrane diterpenoids

Chemical Structure

Loading 3D structure...

3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Sarcophyton elegans (NA)

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

Xidao Island

DOI: 10.3390/md11093186 · Marine Drugs

Drug-likeness (Lipinski Ro5)

Molecular Weight

322.5 Da

Threshold ≤ 500

ALogP

3.59

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C20H34O3

Molecular Weight:

322.4900 Da

SMILES:

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

InChIKey:

                        JZJHWIXAXMORLY-SOCNZVHLSA-N
                        
                    

InChI:

InChI=1S/C20H34O3/c1-13(2)15-12-17-16(8-10-20(17,5)23)19(4,22)9-6-7-14(3)11-18(15)21/h7,12-13,16-18,21-23H,6,8-11H2,1-5H3/b14-7+,15-12-/t16-,17+,18+,19-,20+/m1/s1

Calculated Properties

ALogP:

3.588 lipophilicity

TPSA:

60.69 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-C003852

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: CMNPD24019

Biological Activity Data

No bioactivity data available for this compound.

Back to Compounds