SCS-C002203
Clavirolide F
Pathway: Terpenoids
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
Clavularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Clavulariidae
Genus
Clavularia
Species
NA
Xisha Islands
2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
332.0 Da
Threshold ≤ 500
ALogP
3.48
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C20H28O4
Molecular Weight:
332.0000 Da
SMILES:
CC1=CC(=O)C[C@@H](C)C[C@H]2OC(=O)C(C)=C3CC[C@@](C)(CC1)[C@@]32O
InChIKey:
IXGLBMQORNELCO-XWYOBAOASA-N
InChI:
InChI=1S/C20H28O4/c1-12-5-7-19(4)8-6-16-14(3)18(22)24-17(20(16,19)23)11-13(2)10-15(21)9-12/h9,13,17,23H,5-8,10-11H2,1-4H3/t13-,17-,19-,20-/m1/s1
Calculated Properties
ALogP:
3.485 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.7000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002203
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 | inhibition_percent | Inhibition rate | 0.61 % | — |