SCS-C001389
Sarcoehrenolide E
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.
Source Information
Sarcophyton ehrenbergi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
Weizhou Island
· -10m
DOI:
10.1021/acs.joc.9b00030
· Chem
Drug-likeness (Lipinski Ro5)
Molecular Weight
344.5 Da
Threshold ≤ 500
ALogP
4.43
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
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\C=C(\C(C)C)CC/C(C)=C/CCC2=C[C@H](C1)OC2=O
InChIKey:
APUMSAZYPQYGSH-BZMUHLRSSA-N
InChI:
InChI=1S/C21H28O4/c1-14(2)16-9-8-15(3)6-5-7-17-12-19(25-21(17)23)13-18(11-10-16)20(22)24-4/h6,10-12,14,19H,5,7-9,13H2,1-4H3/b15-6+,16-10+,18-11-/t19-/m1/s1
Calculated Properties
ALogP:
4.430 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5238 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001389
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | — | RAW264.7 cells | > 50.0 μM | 10.1021/acs.joc.9b00030 Chem |