Chrysamide A

Details

• Internal ID: a086c3a0-8846-4554-8424-d21b7fee9f2e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
• SMILES (Canonical): CC1C2N(C(C(N1C(=O)C3(C(O3)C4=CC=C(C=C4)[N+](=O)[O-])C)O2)C)C(=O)C5(C(O5)C6=CC=C(C=C6)[N+](=O)[O-])C
• SMILES (Isomeric): C[C@@H]1[C@@H]2N([C@@H]([C@H](N1C(=O)[C@@]3([C@H](O3)C4=CC=C(C=C4)[N+](=O)[O-])C)O2)C)C(=O)[C@@]5([C@H](O5)C6=CC=C(C=C6)[N+](=O)[O-])C
• InChI: InChI=1S/C26H26N4O9/c1-13-21-28(24(32)26(4)20(39-26)16-7-11-18(12-8-16)30(35)36)14(2)22(37-21)27(13)23(31)25(3)19(38-25)15-5-9-17(10-6-15)29(33)34/h5-14,19-22H,1-4H3/t13-,14-,19-,20-,21-,22-,25+,26+/m1/s1
• InChI Key: SVFCQQXAVRBPAJ-TVSFNPFMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₆N₄O₉
• Molecular Weight: 538.50 g/mol
• Exact Mass: 538.16997842 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 2.30

Synonyms

• ((1R,3R,4R,6R)-3,6-dimethyl-5-((2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl)-7-oxa-2,5-diazabicyclo(2.2.1)heptan-2-yl)-((2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl)methanone
• [(1R,3R,4R,6R)-3,6-dimethyl-5-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxirane-2-carbonyl]-7-oxa-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(2S,3R)-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
• RefChem:125950
• SCHEMBL29897090
• CHEBI:202049

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.32%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.27%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.39%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.57%	94.45%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.24%	85.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.33%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.57%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132515916
• LOTUS: LTS0049031
• wikiData: Q77368854