SCS-C002530
nanonorcaryophyllene B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Xisha Islands
Studies on secondary metabolites of sesquiterpenoids from a Xisha soft coral Sinularia sp.
Drug-likeness (Lipinski Ro5)
Molecular Weight
222.3 Da
Threshold ≤ 500
ALogP
2.71
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H22O2
Molecular Weight:
222.3200 Da
SMILES:
C=C1CCC(=O)[C@@H](C)CC[C@@H]2[C@H]1C[C@]2(C)O
InChIKey:
SNRJRYXYMKILLJ-FMSGJZPZSA-N
InChI:
InChI=1S/C14H22O2/c1-9-5-7-13(15)10(2)4-6-12-11(9)8-14(12,3)16/h10-12,16H,1,4-8H2,2-3H3/t10-,11-,12+,14-/m0/s1
Calculated Properties
ALogP:
2.709 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7857 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002530
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane 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_percent | zebrafish | 4.87 % | — |