SCS-C002209
Hiiranlactone D
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Elemane sesquiterpenoids
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
273.3 Da
Threshold ≤ 500
ALogP
2.26
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H19NO3
Molecular Weight:
273.3320 Da
SMILES:
C=C[C@]1(C)C=C2NC(=O)C(C)=C2C[C@@H]1C(=C)C(=O)OC
InChIKey:
ZEGAHAKBWZQIAL-MLGOLLRUSA-N
InChI:
InChI=1S/C16H19NO3/c1-6-16(4)8-13-11(9(2)14(18)17-13)7-12(16)10(3)15(19)20-5/h6,8,12H,1,3,7H2,2,4-5H3,(H,17,18)/t12-,16-/m1/s1
Calculated Properties
ALogP:
2.258 lipophilicity
TPSA:
55.40 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002209
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Elemane sesquiterpenoids
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 |
|---|---|---|---|---|
| Antiviral | inhibition_percent | H1N1 influenza virus | 0.0 % | — |
| Antitumor | — | HL-60, A-549 tumor cell lines | 25.32 % | — |