SCS-C000530
S-3-hydroxy-2,7-dimethylfuro[3,4-b]pyridin-5(7H)-one
Pathway: Polyketides
Superclass: Cyclic polyketides
Class: Phthalide derivatives
Chemical Structure
![Structure of S-3-hydroxy-2,7-dimethylfuro[3,4-b]pyridin-5(7H)-one](/scsmarinenp/static/images/structures/SCS-C000530.png)
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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
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
179.2 Da
Threshold ≤ 500
ALogP
1.33
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C9H9NO3
Molecular Weight:
179.1750 Da
SMILES:
Cc1nc2c(cc1O)C(=O)O[C@H]2C
InChIKey:
FZWUDXZSTXTBDM-YFKPBYRVSA-N
InChI:
InChI=1S/C9H9NO3/c1-4-7(11)3-6-8(10-4)5(2)13-9(6)12/h3,5,11H,1-2H3/t5-/m0/s1
Calculated Properties
ALogP:
1.327 lipophilicity
TPSA:
59.42 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.3333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000530
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.