SCS-C000531
S-7-hydroxy-3-((S)-1-hydroxyethyl)isobenzofuran-1-(3H)-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
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 sp.
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
South China Sea
DOI:
10.1016/j.phytol.2021.03.019
· Phytochemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
194.2 Da
Threshold ≤ 500
ALogP
0.98
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:
C10H10O4
Molecular Weight:
194.1860 Da
SMILES:
C[C@H](O)[C@H]1OC(=O)c2c(O)cccc21
InChIKey:
OEVSVHJSZJTZDW-SSDLBLMSSA-N
InChI:
InChI=1S/C10H10O4/c1-5(11)9-6-3-2-4-7(12)8(6)10(13)14-9/h2-5,9,11-12H,1H3/t5-,9+/m0/s1
Calculated Properties
ALogP:
0.985 lipophilicity
TPSA:
66.76 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(1 aromatic)
Chiral Centers:
2
Fsp³:
0.3000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000531
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Cyclic polyketides
NPClassifier Class:
Phthalide derivatives
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.