SCS-C006824
2-(2',3-epoxy-1'-heptenyl)-6-hydroxy-5-(3''-methyl-2'-butenyl)-benzaldehyde
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
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
Eurotium sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Eurotium
Species
NA
South China Sea
· 158 m
· 110°0.292°E
DOI:
10.3390/md19100543
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
300.4 Da
Threshold ≤ 500
ALogP
5.19
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C19H24O3
Molecular Weight:
300.3980 Da
SMILES:
CCCCCc1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1
InChIKey:
RYJGNNLHJOBOTP-UHFFFAOYSA-N
InChI:
InChI=1S/C19H24O3/c1-4-5-6-7-15-11-16-17(12-20)19(21)14(9-8-13(2)3)10-18(16)22-15/h8,10-12,21H,4-7,9H2,1-3H3
Calculated Properties
ALogP:
5.192 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
7
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.4211 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006824
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
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 | IC50 | SF-268, HepG2 tumor cell lines | > 100.0 μM | 10.3390/md19100543 Marine Drugs |