SCS-C002212
Clavulinin
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Elemane sesquiterpenoids
Glycoside
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
306.4 Da
Threshold ≤ 500
ALogP
2.53
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22O5
Molecular Weight:
306.3580 Da
SMILES:
C=C[C@@]1(C)C[C@]2(OC)OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC
InChIKey:
DZHOALNFRCVIHK-ZLIFDBKOSA-N
InChI:
InChI=1S/C17H22O5/c1-7-16(4)9-17(21-6)13(11(3)15(19)22-17)8-12(16)10(2)14(18)20-5/h7,12H,1-2,8-9H2,3-6H3/t12-,16-,17-/m0/s1
Calculated Properties
ALogP:
2.534 lipophilicity
TPSA:
61.83 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
5
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.5294 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002212
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Elemane sesquiterpenoids
Glycoside:
Yes
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 |
|---|---|---|---|---|
| Antiviral | inhibition_percent | H1N1 influenza virus | 18.1 % | — |
| Antitumor | — | HL-60, A-549 tumor cell lines | 14.39 % | — |