SCS-C005887
5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
Pathway: Alkaloids | Amino acids and Peptides
Superclass: Peptide alkaloids
Chemical Structure
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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. SCSGAF 0076 (OY10607)
(coral-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
NA
Offshore Hainan Island
· 18°11′N, 109°25′E
DOI:
10.1177/1934578x1300800825
· Natural Product Communications
Drug-likeness (Lipinski Ro5)
Molecular Weight
229.2 Da
Threshold ≤ 500
ALogP
0.92
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H11N3O2
Molecular Weight:
229.2390 Da
SMILES:
O=C1NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
InChIKey:
RUUREKIGAKIKIL-JTQLQIEISA-N
InChI:
InChI=1S/C12H11N3O2/c16-11-10(14-12(17)15-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,10,13H,5H2,(H2,14,15,16,17)/t10-/m0/s1
Calculated Properties
ALogP:
0.918 lipophilicity
TPSA:
73.99 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
3
(2 aromatic)
Chiral Centers:
1
Fsp³:
0.1667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005887
NPClassifier Pathway:
Alkaloids
Amino acids and Peptides
NPClassifier Superclass:
Peptide alkaloids
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.