SCS-C002359
1β-hydroxy4(15),5E,10(14)-germacratriene
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
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
218.4 Da
Threshold ≤ 500
ALogP
5.14
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
0
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C16H26
Molecular Weight:
218.3840 Da
SMILES:
C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@H](C)CC1
InChIKey:
RJOFZEHSIZTRDR-PPEJIECUSA-N
InChI:
InChI=1S/C16H26/c1-12(2)16-10-7-13(3)6-8-14(4)15(5)9-11-16/h7,10,12,14,16H,3,5-6,8-9,11H2,1-2,4H3/b10-7+/t14-,16+/m1/s1
Calculated Properties
ALogP:
5.137 lipophilicity
TPSA:
0.00 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
0
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002359
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 |
|---|---|---|---|---|
| Anti-inflammatory | IC50 | RAW264.7 cells | 49.18 μM | — |