SCS-C006887
(+)-sarcoelegan F
Pathway: Polyketides | Terpenoids
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
338.4 Da
Threshold ≤ 500
ALogP
2.92
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H30O5
Molecular Weight:
338.4440 Da
SMILES:
C/C=C\CC1OC(C(C)(O)CCC2=C(C)C(=O)OC2)CC1(C)OC
InChIKey:
QOYDYXLGZBOUMM-SREVYHEPSA-N
InChI:
InChI=1S/C19H30O5/c1-6-7-8-15-19(4,22-5)11-16(24-15)18(3,21)10-9-14-12-23-17(20)13(14)2/h6-7,15-16,21H,8-12H2,1-5H3/b7-6-
Calculated Properties
ALogP:
2.920 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
7
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7368 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006887
NPClassifier Pathway:
Polyketides
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |