SCS-C006881
sarcoehrenolide K
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
Sarcophyton ehrenbergi
(soft coral)
Original source name: Sarcophyton ehrenbergi Marenzeller (Sarcophytidae)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
South China Sea
· -20 m
· 20°54′-21°10′N, 109°00-109°15′E
DOI:
10.1016/j.phytochem.2022.113549
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
316.4 Da
Threshold ≤ 500
ALogP
4.49
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O3
Molecular Weight:
316.4410 Da
SMILES:
C/C1=C\C=C(\C(C)C)CC[C@]2(C)O[C@H]2CCC2=C[C@H](C1)OC2=O
InChIKey:
IFQHQBXZOVKGGQ-VFGBWGIASA-N
InChI:
InChI=1S/C20H28O3/c1-13(2)15-6-5-14(3)11-17-12-16(19(21)22-17)7-8-18-20(4,23-18)10-9-15/h5-6,12-13,17-18H,7-11H2,1-4H3/b14-5+,15-6+/t17-,18-,20-/m0/s1
Calculated Properties
ALogP:
4.489 lipophilicity
TPSA:
38.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
3
Rotatable Bonds:
1
Ring Count:
3
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006881
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 |
|---|---|---|---|---|
| Anti-inflammatory | inhibition rate | LPS-induced TNF-α production | < 50.0 % | 10.1016/j.phytochem.2022.113549 Phytochemistry |