SCS-C002368
new cembrane-type diterpenoid
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
5.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C20H32O
Molecular Weight:
N/A
SMILES:
C/C1=C\C/C=C(\C)[C@@H](O)CC/C(C)=C/C=C(/C(C)C)CC1
InChIKey:
QGANMBFICWFXOW-LBTNEBMMSA-N
InChI:
InChI=1S/C20H32O/c1-15(2)19-12-9-16(3)7-6-8-18(5)20(21)14-11-17(4)10-13-19/h7-8,10,13,15,20-21H,6,9,11-12,14H2,1-5H3/b16-7+,17-10+,18-8+,19-13+/t20-/m0/s1
Calculated Properties
ALogP:
5.733 lipophilicity
TPSA:
20.23 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002368
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 |
|---|---|---|---|---|
| Antioxidant | — | better than Vc | — Structured numeric value is not available in this record; see the primary reference. | — |