SCS-C002146
Microsphaeonone C
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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
Microsphaeropsis sp. RA10-14
(endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Didymellaceae
Genus
Microsphaeropsis
Species
NA
Weizhou Island
· 21.03°N, 109.07°E (approx.)
2015.
Drug-likeness (Lipinski Ro5)
Molecular Weight
302.0 Da
Threshold ≤ 500
ALogP
2.35
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H14O6
Molecular Weight:
302.0000 Da
SMILES:
Cc1cc(O)c(C(=O)O)cc1C(=O)c1cc(O)c(C)c(O)c1
InChIKey:
ZQUDAXVUHUZZPY-UHFFFAOYSA-N
InChI:
InChI=1S/C16H14O6/c1-7-3-14(19)11(16(21)22)6-10(7)15(20)9-4-12(17)8(2)13(18)5-9/h3-6,17-19H,1-2H3,(H,21,22)
Calculated Properties
ALogP:
2.349 lipophilicity
TPSA:
115.06 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
5
Rotatable Bonds:
3
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002146
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Aromatic polyketides
NPClassifier Class:
Benzophenones
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 |
|---|---|---|---|---|
| Other specified activity | EC50 | Platymonas helgolandica | 20.51 μg/mL | — |