SCS-C002091
verrucanonene C
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Fatty alcohols
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
Albifimbria verrucaria
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Hypocreales
Family
Stachybotryaceae
Genus
Albifimbria
Species
Albifimbria verrucaria
South China Sea
DOI:
10.1038/s41429-024-00735-1
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
202.3 Da
Threshold ≤ 500
ALogP
1.08
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:
C11H22O3
Molecular Weight:
202.2940 Da
SMILES:
CCC(CO)C/C=C/[C@@H](O)[C@H](O)CC
InChIKey:
VZCVGUHSEGHEAU-GJVKPPOVSA-N
InChI:
InChI=1S/C11H22O3/c1-3-9(8-12)6-5-7-11(14)10(13)4-2/h5,7,9-14H,3-4,6,8H2,1-2H3/b7-5+/t9?,10-,11-/m1/s1
Calculated Properties
ALogP:
1.083 lipophilicity
TPSA:
60.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
0
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.8182 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002091
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty alcohols
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 |
|---|---|---|---|---|
| Antitumor | — | DU145 cells | 20.1 μM | 10.1038/s41429-024-00735-1 The Journal of Antibiotics |