SCS-C005484
3-amino-4,5,6-trihydroxy-2-methoxy-5-methyl-2-cyclohexen-1-one
Pathway: Shikimates and Phenylpropanoids
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
Alternaria sp.
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Pleosporales
Family
Pleosporaceae
Genus
Alternaria
Species
NA
Leizhou Peninsula
DOI:
10.3390/md13074492
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
203.2 Da
Threshold ≤ 500
ALogP
-2.14
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
6
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H13NO5
Molecular Weight:
203.1940 Da
SMILES:
COC1=C(N)[C@@H](O)[C@@](C)(O)[C@@H](O)C1=O
InChIKey:
BYJOXMZXXVYXJJ-GJMOJQLCSA-N
InChI:
InChI=1S/C8H13NO5/c1-8(13)6(11)3(9)5(14-2)4(10)7(8)12/h6-7,11-13H,9H2,1-2H3/t6-,7+,8-/m1/s1
Calculated Properties
ALogP:
-2.141 lipophilicity
TPSA:
113.01 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
6
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
3
Fsp³:
0.6250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005484
NPClassifier Pathway:
Shikimates and Phenylpropanoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.