SCS-C000703
3-formyl guaiazulene
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane 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
Muriceides collaris
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Muriceides
Species
Muriceides collaris
Weizhou Island
DOI:
10.1038/s41598-017-08100-z
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
226.3 Da
Threshold ≤ 500
ALogP
4.34
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H18O
Molecular Weight:
226.3200 Da
SMILES:
Cc1cc(C=O)c2c(C)ccc(C(C)C)cc1-2
InChIKey:
CDVRGGMPPUFSFH-UHFFFAOYSA-N
InChI:
InChI=1S/C16H18O/c1-10(2)13-6-5-11(3)16-14(9-17)7-12(4)15(16)8-13/h5-10H,1-4H3
Calculated Properties
ALogP:
4.344 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.3125 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000703
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane 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 |
|---|---|---|---|---|
| Antifouling | EC50 | larvae of Balanus albicostatus | 2.39 μg/mL | 10.1038/s41598-017-08100-z Scientific Reports |
| Antifouling | LC50 | larvae of Balanus albicostatus | EC50=2.39μg/mL,LC50/EC50=2.60 | 10.1038/s41598-017-08100-z Scientific Reports |
| Antifouling | EC50 | larvae of Balanus albicostatus | EC50=2.39μg/mL,LC50/EC50=2.60 | 10.1038/s41598-017-08100-z Scientific Reports |