SCS-C004974
(4Z,9Z)-7-bromo-5-methyl-1,3-dihydro-1,3,7-triazecine-2,6,8-trione
Pathway: Alkaloids
Superclass: Pseudoalkaloids
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
Rhaphoxya pallida
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Bubarida
Family
Dictyonellidae
Genus
Rhaphoxya
Species
Rhaphoxya pallida
South China Sea
Records of Natural Products, 2015, 9, 271-275. || Natural Product Communications, 2013, 8, 67-68. || Chemistry of Natural Compounds, 2013, 49, 653-656. || Natural Product Communications, 2013, 8, 1069-1070. || Acta Chimica Sinica / Acta Chim. Sin, 2001. || Natural Product Communications, 2013, 8, 1127-1128. || Chemical Journal of Chinese Universities, 2007. || Acta Chimica Sinica, 2002. || Turkish Journal of Chemistry, 1999, 23(3), 339-344. || Chinese Journal of Organic Chemistry, 2002. || Chinese Journal of Chemistry, 2013, 31, 100-104. || Marine Drugs, 2068. || Helvetica Chimica Acta, 2013, 96, 1188-1196. || Liu Qing || Li Ruisheng. Study on chemical constituents of Chinese soft coral. (37) Structure of a novel polyhydroxylated steroid / 《() --》. || The Journal of Antibiotics, 2013, 66, 327-331. || Indian Journal of Chemistry, Section B, 2002. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 2002. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 1999. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 1998, 37(3), 82-85. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 1987. || Chinese Journal of Organic Chemistry, 2007. || Natural Product Communications, 2015, 10, 1033-1037. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 2001. || Chemical Research in Chinese Universities, 1998, 14(4), 426-427. || Acta Scientiarum Naturalium Universitatis Sunyatseni, 1986. || Phytochemistry Letters, 2013, 6, 392-396. || Natural Product Reports, 1997. || Chinese Journal of Organic Chemistry, 2001. || Journal of Natural Products, 2013. || Chinese Journal of Marine Drugs, 1998, 17(1), 1-3. || Chemical Journal of Chinese Universities, 2021. || Chinese Journal of Marine Drugs, 2003, 22, 28-30. || Natural Product Communications, 2015, 10, 1203-1208. || Archives of Pharmacal Research, 2013, 36, 739-744. || Steroids, 2013, 78, 396-400.
Drug-likeness (Lipinski Ro5)
Molecular Weight
274.1 Da
Threshold ≤ 500
ALogP
-0.18
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H8BrN3O3
Molecular Weight:
274.0740 Da
SMILES:
Cc1c[nH]c(=O)[nH]ccc(=O)n(Br)c1=O
InChIKey:
NTZQGYTUUBYYPG-UHFFFAOYSA-N
InChI:
InChI=1S/C8H8BrN3O3/c1-5-4-11-8(15)10-3-2-6(13)12(9)7(5)14/h2-4H,1H3,(H2,10,11,15)
Calculated Properties
ALogP:
-0.184 lipophilicity
TPSA:
87.72 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.1250 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004974
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Pseudoalkaloids
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.