SCS-C000956
cembranoid 2
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)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
Weizhou Island
DOI:
10.1021/acs.joc.9b00030
· Chem
Drug-likeness (Lipinski Ro5)
Molecular Weight
358.5 Da
Threshold ≤ 500
ALogP
4.82
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C22H30O4
Molecular Weight:
358.4780 Da
SMILES:
CC(=O)OCC1=CC=C(C(C)C)CCC(C)=CCCC2=C[C@H](C1)OC2=O
InChIKey:
ZQFONMLJGGXGTA-NRFANRHFSA-N
InChI:
InChI=1S/C22H30O4/c1-15(2)19-10-8-16(3)6-5-7-20-13-21(26-22(20)24)12-18(9-11-19)14-25-17(4)23/h6,9,11,13,15,21H,5,7-8,10,12,14H2,1-4H3/t21-/m0/s1
Calculated Properties
ALogP:
4.821 lipophilicity
TPSA:
52.60 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
4
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5455 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000956
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 | — | TNF-α | 8.5 μM | 10.1021/acs.joc.9b00030 Chem |