SCS-C006835
2-methyl-11-hydroxy-2,3,4,5,6,7,8-heptahydro-8-oxo-benzoxonin-9-acetic acid ethyl ester
Pathway: Polyketides
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
Phomopsis sp. ZSU-H76
(fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Diaporthales
Family
Diaporthaceae
Genus
Phomopsis
Species
NA
South China Sea
DOI:
10.1016/j.phytochem.2008.02.002
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
320.4 Da
Threshold ≤ 500
ALogP
3.41
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C18H24O5
Molecular Weight:
320.3850 Da
SMILES:
CCOC(=O)Cc1cc(O)cc2c1C(=O)CCCCCC(C)O2
InChIKey:
NAIZDAPNTYQVEE-UHFFFAOYSA-N
InChI:
InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3
Calculated Properties
ALogP:
3.412 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5556 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006835
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antimicrobial | MIC | three bacterial strains, two fungal strains | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2008.02.002 Phytochemistry |