SCS-C006885
(±)-sarcoelegan D
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Germacrane 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
308.4 Da
Threshold ≤ 500
ALogP
3.14
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:
C17H24O5
Molecular Weight:
308.3740 Da
SMILES:
CC1=C2CCC3(C)C(O)CC/C(C)=C/CCC3(OO2)OC1=O
InChIKey:
MHEYMPUIQDSTKS-VZUCSPMQSA-N
InChI:
InChI=1S/C17H24O5/c1-11-5-4-9-17-16(3,14(18)7-6-11)10-8-13(21-22-17)12(2)15(19)20-17/h5,14,18H,4,6-10H2,1-3H3/b11-5+
Calculated Properties
ALogP:
3.143 lipophilicity
TPSA:
64.99 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006885
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Germacrane 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/infiltration | CuSO4-induced transgenic fluorescent zebrafish | 20.0 μM | 10.1016/j.phytochem.2022.113578 Phytochemistry |