SCS-C007706
spathulenol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Aromadendrane 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 trocheliophorum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton trocheliophorum
South China Sea
· -20 m
DOI:
10.1002/cbdv.202503422
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
220.4 Da
Threshold ≤ 500
ALogP
3.39
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O
Molecular Weight:
220.3560 Da
SMILES:
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C
InChIKey:
FRMCCTDTYSRUBE-BGPZULBFSA-N
InChI:
InChI=1S/C15H24O/c1-9-5-6-11-13(14(11,2)3)12-10(9)7-8-15(12,4)16/h10-13,16H,1,5-8H2,2-4H3/t10-,11+,12+,13+,15-/m0/s1
Calculated Properties
ALogP:
3.386 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007706
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Aromadendrane 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 | inhibition rate | nitric oxide production | 30.0 % | 10.1002/cbdv.202503422 Chemistry & Biodiversity |