SCS-C000920
aspergiterpenoid A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane 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
Aspergillus sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Weizhou Island
DOI:
10.3390/md10010234
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.3 Da
Threshold ≤ 500
ALogP
3.21
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O2
Molecular Weight:
236.3500 Da
SMILES:
CC(C)CCC[C@@](C)(O)c1ccc(CO)cc1
InChIKey:
VWMRQVRLVIZTJQ-OAHLLOKOSA-N
InChI:
InChI=1S/C15H24O2/c1-12(2)5-4-10-15(3,17)14-8-6-13(11-16)7-9-14/h6-9,12,16-17H,4-5,10-11H2,1-3H3/t15-/m1/s1
Calculated Properties
ALogP:
3.213 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000920
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane 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 |
|---|---|---|---|---|
| Antibacterial | — | 8 bacterial strains | 1.3–20.0 μM | 10.3390/md10010234 Marine Drugs |