SCS-C006739
hydroxysulochrin
Pathway: Polyketides
Superclass: Aromatic polyketides
Class: Benzophenones
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.
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
South China Sea
DOI:
10.1038/s41429-021-00464-9
· The Journal of Antibiotics
Drug-likeness (Lipinski Ro5)
Molecular Weight
348.3 Da
Threshold ≤ 500
ALogP
1.32
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H16O8
Molecular Weight:
348.3070 Da
SMILES:
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(CO)cc1O
InChIKey:
WSRCOMOWYVKWBE-UHFFFAOYSA-N
InChI:
InChI=1S/C17H16O8/c1-24-13-6-9(19)5-10(17(23)25-2)14(13)16(22)15-11(20)3-8(7-18)4-12(15)21/h3-6,18-21H,7H2,1-2H3
Calculated Properties
ALogP:
1.322 lipophilicity
TPSA:
133.52 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
5
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1765 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006739
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 | IC50 | newly hatched larvae of H. armigera Hubner | 200.0 μg/ml | 10.1038/s41429-021-00464-9 The Journal of Antibiotics |