SCS-C006332
anhydrowaraterpol 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
South China Sea
DOI:
10.1038/s41598-018-28980-z
· Scientific Reports
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
2.70
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H22O3
Molecular Weight:
250.3380 Da
SMILES:
C/C(=C/CCC(C)CO)c1ccc(CO)cc1O
InChIKey:
VTYGGZUALSUBPO-XGICHPGQSA-N
InChI:
InChI=1S/C15H22O3/c1-11(9-16)4-3-5-12(2)14-7-6-13(10-17)8-15(14)18/h5-8,11,16-18H,3-4,9-10H2,1-2H3/b12-5-
Calculated Properties
ALogP:
2.696 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006332
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 |
|---|---|---|---|---|
| Ecological activity | 96h-EC50 | K. mikimotoi | — Structured numeric value is not available in this record; see the primary reference. | 10.1038/s41598-018-28980-z Scientific Reports |
| Ecological activity | 96h-EC50 | I. galbana | — Structured numeric value is not available in this record; see the primary reference. | 10.1038/s41598-018-28980-z Scientific Reports |
| Ecological activity | 96h-EC50 | H. akashiwo | — Structured numeric value is not available in this record; see the primary reference. | 10.1038/s41598-018-28980-z Scientific Reports |