SCS-C002061
balticolid
Pathway: Polyketides
Superclass: Macrolides
Class: Macrolide lactones
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
Lopadostoma pouzarii 168CLC-57.3
(sponge)
Original source name: Lopadostoma pouzarii strain 168CLC-57.3
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Lopadostoma
Species
Lopadostoma pouzarii
South China Sea
DOI:
10.3390/molecules27217650
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
224.2 Da
Threshold ≤ 500
ALogP
1.14
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:
C12H16O4
Molecular Weight:
224.2500 Da
SMILES:
C[C@@H]1C/C=C\C(=O)C/C=C\[C@H](O)CC(=O)O1
InChIKey:
BKNQGBKAJUUPBQ-PFQYDCLVSA-N
InChI:
InChI=1S/C12H16O4/c1-9-4-2-5-10(13)6-3-7-11(14)8-12(15)16-9/h2-3,5,7,9,11,14H,4,6,8H2,1H3/b5-2-,7-3-/t9-,11+/m1/s1
Calculated Properties
ALogP:
1.144 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002061
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Macrolides
NPClassifier Class:
Macrolide lactones
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 | — | PC-3 cells | 38.9 μM | 10.3390/molecules27217650 Molecules |