SCS-C002439
Lemnalactone
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Germacrane sesquiterpenoids | 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
Litophyton nigrum
(Soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton nigrum
Xisha Islands
· -5m
Doctoral dissertation, 2021.
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
3.32
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O2
Molecular Weight:
234.3390 Da
SMILES:
C[C@@H]1C(=O)O[C@@H]2CCC3=CCC[C@H](C)[C@@]3(C)[C@@H]12
InChIKey:
JUHMZHQQLBHURI-XABUFMANSA-N
InChI:
InChI=1S/C15H22O2/c1-9-5-4-6-11-7-8-12-13(15(9,11)3)10(2)14(16)17-12/h6,9-10,12-13H,4-5,7-8H2,1-3H3/t9-,10-,12+,13-,15+/m0/s1
Calculated Properties
ALogP:
3.321 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002439
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Germacrane sesquiterpenoids
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 |
|---|---|---|---|---|
| Other specified activity | — | BRD4(1) | BRD4(1) inhibitory activity | — |