SCS-C007234
de-O-methyl lasiodiplodin
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
unidentified endophytic fungus ZZF36
(NA)
Original source name: unidentified endophytic fungus No. ZZF36 (isolated from brown alga Sargassum sp.)
South China Sea
DOI:
10.1016/j.bmcl.2006.05.081
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.3 Da
Threshold ≤ 500
ALogP
3.83
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H22O3
Molecular Weight:
262.3490 Da
SMILES:
CC1CCCCCCCc2cc(O)ccc2C(=O)O1
InChIKey:
OGTUCHOZQKHNSF-UHFFFAOYSA-N
InChI:
InChI=1S/C16H22O3/c1-12-7-5-3-2-4-6-8-13-11-14(17)9-10-15(13)16(18)19-12/h9-12,17H,2-8H2,1H3
Calculated Properties
ALogP:
3.834 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.5625 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007234
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Staphylococcus aureus | 6.25 μg/mL | 10.1016/j.bmcl.2006.05.081 Bioorganic & Medicinal Chemistry Letters |