SCS-C002398
2-desoxylemnacarnol
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Eunicellane diterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Litophyton brassicum
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton brassicum
Ganquan Island
· -12 m
Wang K. Study on the chemical constituents and biological activities of the soft coral Litophyton brassicum from Xisha, South China Sea. Ningbo University, 2023.
Drug-likeness (Lipinski Ro5)
Molecular Weight
446.6 Da
Threshold ≤ 500
ALogP
4.42
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C26H38O6
Molecular Weight:
446.5840 Da
SMILES:
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(=C)[C@@H](C(=O)OC)C[C@@H]3C(C)C)[C@](C)(OC(=O)CCC)CCC1=O
InChIKey:
ULZPYAQZVAGDII-HWIBLZJCSA-N
InChI:
InChI=1S/C26H38O6/c1-8-9-21(28)32-26(6)11-10-19(27)15(4)12-20-22-16(5)18(25(29)30-7)13-17(14(2)3)23(22)24(26)31-20/h14,17-18,20,22-24H,4-5,8-13H2,1-3,6-7H3/t17-,18+,20-,22-,23-,24-,26-/m1/s1
Calculated Properties
ALogP:
4.419 lipophilicity
TPSA:
78.90 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
6
Rotatable Bonds:
5
Ring Count:
3
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.7308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002398
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Eunicellane diterpenoids
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 | TNF-α | weak inhibition | — |
| Anti-inflammatory | inhibition | LPS-induced NO | moderate inhibition | — |