SCS-C005471
(S)-5-hydroxy-2,6-dimethyl-4H-furo[3,4-g]benzopyran-4,8(6H)-dione
Pathway: Polyketides
Superclass: Chromanes
Class: Chromones
Chemical Structure
![Structure of (S)-5-hydroxy-2,6-dimethyl-4H-furo[3,4-g]benzopyran-4,8(6H)-dione](/scsmarinenp/static/images/structures/SCS-C005471.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 clavatus
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus clavatus
Leizhou Peninsula
DOI:
10.3390/md15080259
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
246.2 Da
Threshold ≤ 500
ALogP
2.04
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H10O5
Molecular Weight:
246.2180 Da
SMILES:
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)O[C@H]3C
InChIKey:
IKZPOPLGUVSQHI-LURJTMIESA-N
InChI:
InChI=1S/C13H10O5/c1-5-3-8(14)11-9(17-5)4-7-10(12(11)15)6(2)18-13(7)16/h3-4,6,15H,1-2H3/t6-/m0/s1
Calculated Properties
ALogP:
2.038 lipophilicity
TPSA:
76.74 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.2308 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005471
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
Chromanes
NPClassifier Class:
Chromones
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.