SCS-C006889
(+)-sarcoelegan H
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cycloeudesmane sesquiterpenoids
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 elegans
(NA)
Original source name: Sarcophyton elegans | S. elegans | Sarcophyton elegans Moser
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton elegans
Xisha Islands
· 112°01′ E, 16°20′ N
DOI:
10.1016/j.phytochem.2022.113578
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
276.4 Da
Threshold ≤ 500
ALogP
3.89
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H24O3
Molecular Weight:
276.3760 Da
SMILES:
CC1=CCC2OC3(C)CCC(C)=C(C(=O)O3)C2(C)CC1
InChIKey:
CECHLRJCDYVYAK-UHFFFAOYSA-N
InChI:
InChI=1S/C17H24O3/c1-11-5-6-13-16(3,9-7-11)14-12(2)8-10-17(4,19-13)20-15(14)18/h5,13H,6-10H2,1-4H3
Calculated Properties
ALogP:
3.891 lipophilicity
TPSA:
35.53 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006889
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cycloeudesmane sesquiterpenoids
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 |
|---|---|---|---|---|
| Non-bioactivity property | inhibition of macrophage migration | CuSO4-induced transgenic fluorescent zebrafish | compounds 1, 4a, 4b, 5, 6a, and 8a could alleviate migration and decrease the number of macrophages surrounding the neuromasts in zebrafish at 20 μM; showing the anti-inflammatory activity | 10.1016/j.phytochem.2022.113578 Phytochemistry |