SCS-C002436
Lineolemnene B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Eremophilane 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
308.2 Da
Threshold ≤ 500
ALogP
3.06
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:
C17H24O5
Molecular Weight:
308.1600 Da
SMILES:
CC(=O)O[C@@H]1C(=O)CCC2=C[C@@H](OO)C[C@H](C)[C@@]2(C)/C=C\1C
InChIKey:
MPNUSNBXROMNGP-ZKROEHDQSA-N
InChI:
InChI=1S/C17H24O5/c1-10-9-17(4)11(2)7-14(22-20)8-13(17)5-6-15(19)16(10)21-12(3)18/h8-9,11,14,16,20H,5-7H2,1-4H3/b10-9-/t11-,14-,16-,17+/m0/s1
Calculated Properties
ALogP:
3.058 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.6471 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002436
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Eremophilane 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 | — | SNU-398 | 27.59 ± 22.22 μM | — |