SCS-C002111
Clavoellikery Q
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
Clavularia koellikeri
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
Clavularia koellikeri
Xisha Islands
DOI:
10.1016/j.phytochem.2026.114828
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.2 Da
Threshold ≤ 500
ALogP
5.51
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O2
Molecular Weight:
302.2200 Da
SMILES:
C=C1C/C=C\[C@@]2(C)C[C@@H](OO2)[C@H]2C(=C(C)C)CC[C@@]2(C)CC1
InChIKey:
NTNLSBAKVWCENY-HWIYFWRBSA-N
InChI:
InChI=1S/C20H30O2/c1-14(2)16-9-12-19(4)11-8-15(3)7-6-10-20(5)13-17(18(16)19)21-22-20/h6,10,17-18H,3,7-9,11-13H2,1-2,4-5H3/b10-6-/t17-,18-,19-,20+/m1/s1
Calculated Properties
ALogP:
5.515 lipophilicity
TPSA:
18.46 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002111
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 |
|---|---|---|---|---|
| Inactive / negative | — | — | no activity | 10.1016/j.phytochem.2026.114828 Phytochemistry |