SCS-C000888
stachyline H
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
Penicillium sp. SCSIO 41411
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Gaoqiao Mangrove
· 21.573° N, 109.767° E
DOI:
10.3390/md21060327
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
250.3 Da
Threshold ≤ 500
ALogP
1.72
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H18O4
Molecular Weight:
250.2900 Da
SMILES:
COC(=O)Cc1ccc(OC/C=C(/C)CO)cc1
InChIKey:
MNQZSAQTFCZHAG-XFFZJAGNSA-N
InChI:
InChI=1S/C14H18O4/c1-11(10-15)7-8-18-13-5-3-12(4-6-13)9-14(16)17-2/h3-7,15H,8-10H2,1-2H3/b11-7-
Calculated Properties
ALogP:
1.720 lipophilicity
TPSA:
55.76 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000888
NPClassifier Pathway:
N/A
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
No classification
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 |
|---|---|---|---|---|
| Enzyme inhibition | inhibition | AChE | 50.0 μM | 10.3390/md21060327 Marine Drugs |