SCS-C000595
Litoamentene H
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane 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 amentaceum
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton amentaceum
Xisha Islands
DOI:
10.1016/j.phytochem.2024.114113
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.5 Da
Threshold ≤ 500
ALogP
5.36
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C22H36O3
Molecular Weight:
348.5000 Da
SMILES:
CC(=O)OC[C@H]1/C=C/[C@H](C(C)(C)O)CC/C(C)=C/CC/C(C)=C/CC1
InChIKey:
BDGPICOZPUOXHR-RWNGQYSPSA-N
InChI:
InChI=1S/C22H36O3/c1-17-8-6-9-18(2)12-14-21(22(4,5)24)15-13-20(11-7-10-17)16-25-19(3)23/h9-10,13,15,20-21,24H,6-8,11-12,14,16H2,1-5H3/b15-13+,17-10+,18-9+/t20-,21-/m1/s1
Calculated Properties
ALogP:
5.356 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000595
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane 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 |
|---|---|---|---|---|
| Antitumor | — | K562,ASPC-1,MDA-MB-231,NCI-H446,NCI-H446/EP,L-02 | > 30.0 μM | 10.1016/j.phytochem.2024.114113 Phytochemistry |