SCS-C007677
(-)-2,3-dihydrocitromycin
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
Penicillium sp. HN-66
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Dongsha Atoll
· 500 meters
· 115.1540° E, 20.1404° N
DOI:
10.1002/cbdv.202401657
· Chemistry & Biodiversity
Drug-likeness (Lipinski Ro5)
Molecular Weight
248.2 Da
Threshold ≤ 500
ALogP
1.58
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H12O5
Molecular Weight:
248.2340 Da
SMILES:
C[C@@H]1CC(=O)C2=C(O1)c1cc(O)c(O)cc1OC2
InChIKey:
SGTSJAOFFFAYJH-ZCFIWIBFSA-N
InChI:
InChI=1S/C13H12O5/c1-6-2-9(14)8-5-17-12-4-11(16)10(15)3-7(12)13(8)18-6/h3-4,6,15-16H,2,5H2,1H3/t6-/m1/s1
Calculated Properties
ALogP:
1.579 lipophilicity
TPSA:
75.99 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3077 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007677
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 |
|---|---|---|---|---|
| Antibacterial | MIC | Escherichia coli | 50.0 μg/mL | 10.1002/cbdv.202401657 Chemistry & Biodiversity |