SCS-C003001
4,2-O-methyl-4-O-(α-D-ribofuranosyl)-9-dehydroxyeurotinone
Pathway: Polyketides
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
Aspergillus ruber
(NA)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus ruber
Hainan Island
DOI:
10.4014/jmb.0805.342
· Journal of Microbiology and Biotechnology
Drug-likeness (Lipinski Ro5)
Molecular Weight
418.4 Da
Threshold ≤ 500
ALogP
0.65
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H22O9
Molecular Weight:
418.3980 Da
SMILES:
COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2c1OC(=O)c1c(O)cc(C)cc1C2
InChIKey:
NMTIFKCUUAGPFY-FLTJSSMESA-N
InChI:
InChI=1S/C21H22O9/c1-9-3-10-5-11-6-12(28-21-18(25)17(24)15(8-22)29-21)7-14(27-2)19(11)30-20(26)16(10)13(23)4-9/h3-4,6-7,15,17-18,21-25H,5,8H2,1-2H3/t15-,17-,18-,21+/m1/s1
Calculated Properties
ALogP:
0.650 lipophilicity
TPSA:
134.91 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
4
Ring Count:
4
(2 aromatic)
Chiral Centers:
4
Fsp³:
0.3810 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003001
NPClassifier Pathway:
Polyketides
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.