SCS-C006882
sarcoelegan A
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 elegans
(NA)
Original source name: Sarcophyton elegans | S. elegans | Sarcophyton elegans Moser
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton elegans
Xisha Islands
· 112°01′ E, 16°20′ N
DOI:
10.1016/j.phytochem.2022.113578
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.4 Da
Threshold ≤ 500
ALogP
3.18
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.4400 Da
SMILES:
CC1=C2CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC/C(C)=C(/C1=O)C2=O
InChIKey:
YOWIFKAZHVSRCO-SFQCEBDZSA-N
InChI:
InChI=1S/C20H28O4/c1-12-6-5-7-13(2)17-18(22)14(3)15(19(17)23)10-11-20(4,24)16(21)9-8-12/h6,16,21,24H,5,7-11H2,1-4H3/b12-6+,17-13-/t16-,20+/m1/s1
Calculated Properties
ALogP:
3.184 lipophilicity
TPSA:
74.60 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006882
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 |
|---|---|---|---|---|
| Non-bioactivity property | inhibition of macrophage migration/infiltration | CuSO4-induced transgenic fluorescent zebrafish | 20.0 μM | 10.1016/j.phytochem.2022.113578 Phytochemistry |