SCS-C001398
Lemnalinoid I
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Nardosinane 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
Lemnalia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Lemnalia
Species
NA
Xisha Islands
DOI:
10.1016/j.phytochem.2025.114576
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
336.4 Da
Threshold ≤ 500
ALogP
3.13
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C19H28O5
Molecular Weight:
336.4280 Da
SMILES:
CC(=O)O/C=C(/C)[C@H]1[C@@H](OC(C)=O)CCC2=C[C@H](O)C[C@H](C)[C@]21C
InChIKey:
NGQFLRNSEDQSTJ-KIAZPLKMSA-N
InChI:
InChI=1S/C19H28O5/c1-11(10-23-13(3)20)18-17(24-14(4)21)7-6-15-9-16(22)8-12(2)19(15,18)5/h9-10,12,16-18,22H,6-8H2,1-5H3/b11-10-/t12-,16+,17-,18-,19+/m0/s1
Calculated Properties
ALogP:
3.128 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.6842 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001398
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Nardosinane 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 |
|---|---|---|---|---|
| Antitumor | — | NCI-H446 | > 30.0 μM | 10.1016/j.phytochem.2025.114576 Phytochemistry |