SCS-C001323
8-hydroxyhelvafuranone
Pathway: Shikimates and Phenylpropanoids
Superclass: Diazotetronic acids and derivatives
Class: Pulvinones
Glycoside
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. SCSIO 41413
(soft coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Penicillium
Species
NA
Weizhou Island
DOI:
10.3390/md21010027
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
314.3 Da
Threshold ≤ 500
ALogP
1.67
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H14O6
Molecular Weight:
314.2900 Da
SMILES:
O=C1OC(O)C(Cc2ccc(O)cc2)=C1c1ccc(O)c(O)c1
InChIKey:
BAXFPJONUZHRTL-UHFFFAOYSA-N
InChI:
InChI=1S/C17H14O6/c18-11-4-1-9(2-5-11)7-12-15(17(22)23-16(12)21)10-3-6-13(19)14(20)8-10/h1-6,8,16,18-21H,7H2
Calculated Properties
ALogP:
1.675 lipophilicity
TPSA:
107.22 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
3
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1176 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001323
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Diazotetronic acids and derivatives
NPClassifier Class:
Pulvinones
Glycoside:
Yes
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 | PI3K enzyme | 9.8 μM | 10.3390/md21010027 Marine Drugs |