SCS-C000202
hydroxysydonic acid
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
South China Sea
DOI:
10.1007/s10600-016-1885-z
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
282.3 Da
Threshold ≤ 500
ALogP
2.24
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O5
Molecular Weight:
282.3300 Da
SMILES:
CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIKey:
YCUWMGPYKGLQQF-UHFFFAOYSA-N
InChI:
InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)
Calculated Properties
ALogP:
2.239 lipophilicity
TPSA:
97.99 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000202
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 | — | Staphylococcus aureus, Bacillus cereus, Kocuria rhizophila, Pseudomonas putida, Pseudomonas aeruginosa, Salmonella enterica, Nocardia brasiliensis | — Structured numeric value is not available in this record; see the primary reference. | 10.1007/s10600-016-1885-z Chemistry of Natural Compounds |