SCS-C002362
1β,11-dihydroxy-5eudesmene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eudesmane 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
238.4 Da
Threshold ≤ 500
ALogP
2.89
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H26O2
Molecular Weight:
238.3710 Da
SMILES:
C[C@H]1CC[C@@H](O)[C@]2(C)CC[C@H](C(C)(C)O)C=C12
InChIKey:
YNBRPGOINKTYTG-HTTKSJEASA-N
InChI:
InChI=1S/C15H26O2/c1-10-5-6-13(16)15(4)8-7-11(9-12(10)15)14(2,3)17/h9-11,13,16-17H,5-8H2,1-4H3/t10-,11-,13+,15+/m0/s1
Calculated Properties
ALogP:
2.891 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002362
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eudesmane 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 | 36.52 μM | — |
| Antibacterial | MIC | KSP28,FP2244,G1,G7 | 3.6–36.52 μg/mL | — |