SCS-C006143
saccharonol A
Pathway: Shikimates and Phenylpropanoids
Superclass: Coumarins
Class: Isocoumarins
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
Aspergillus ochraceopetaliformis
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ochraceopetaliformis
Offshore Hainan Island
· 18.216° N, 109.495° E
DOI:
10.3390/md20050295
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
192.2 Da
Threshold ≤ 500
ALogP
1.51
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H8O4
Molecular Weight:
192.1700 Da
SMILES:
Cc1cc2cc(O)cc(O)c2c(=O)o1
InChIKey:
OHHKDUWFPNAEHQ-UHFFFAOYSA-N
InChI:
InChI=1S/C10H8O4/c1-5-2-6-3-7(11)4-8(12)9(6)10(13)14-5/h2-4,11-12H,1H3
Calculated Properties
ALogP:
1.513 lipophilicity
TPSA:
70.67 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006143
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Coumarins
NPClassifier Class:
Isocoumarins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.