3-[4-Hydroxy-1,2,2,3,3,4,5,6,6-nonakis[(4-nitrophenyl)sulfonyl]-5-[(4-nitrophenyl)sulfonylmethoxy]cyclohexyl]-2,3-bis[(4-nitrophenyl)sulfonyl]prop-2-enoic acid

Details

• Internal ID: ec987b23-9468-4293-8a2e-119fddf67814
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Nitrobenzenes
• IUPAC Name: 3-[4-hydroxy-1,2,2,3,3,4,5,6,6-nonakis[(4-nitrophenyl)sulfonyl]-5-[(4-nitrophenyl)sulfonylmethoxy]cyclohexyl]-2,3-bis[(4-nitrophenyl)sulfonyl]prop-2-enoic acid
• SMILES (Canonical): C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)COC2(C(C(C(C(C2(S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])(C(=C(C(=O)O)S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])S(=O)(=O)C6=CC=C(C=C6)[N+](=O)[O-])S(=O)(=O)C7=CC=C(C=C7)[N+](=O)[O-])(S(=O)(=O)C8=CC=C(C=C8)[N+](=O)[O-])S(=O)(=O)C9=CC=C(C=C9)[N+](=O)[O-])(S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])(O)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• SMILES (Isomeric): C1=CC(=CC=C1[N+](=O)[O-])S(=O)(=O)COC2(C(C(C(C(C2(S(=O)(=O)C3=CC=C(C=C3)[N+](=O)[O-])S(=O)(=O)C4=CC=C(C=C4)[N+](=O)[O-])(C(=C(C(=O)O)S(=O)(=O)C5=CC=C(C=C5)[N+](=O)[O-])S(=O)(=O)C6=CC=C(C=C6)[N+](=O)[O-])S(=O)(=O)C7=CC=C(C=C7)[N+](=O)[O-])(S(=O)(=O)C8=CC=C(C=C8)[N+](=O)[O-])S(=O)(=O)C9=CC=C(C=C9)[N+](=O)[O-])(S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])(O)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]
• InChI: InChI=1S/C82H52N12O52S12/c95-76(96)74(148(124,125)63-27-3-51(4-28-63)84(100)101)75(149(126,127)64-29-5-52(6-30-64)85(102)103)77(150(128,129)65-31-7-53(8-32-65)86(104)105)80(153(134,135)68-37-13-56(14-38-68)89(110)111,154(136,137)69-39-15-57(16-40-69)90(112)113)79(152(132,133)67-35-11-55(12-36-67)88(108)109,146-49-147(122,123)62-25-1-50(2-26-62)83(98)99)78(97,151(130,131)66-33-9-54(10-34-66)87(106)107)82(157(142,143)72-45-21-60(22-46-72)93(118)119,158(144,145)73-47-23-61(24-48-73)94(120)121)81(77,155(138,139)70-41-17-58(18-42-70)91(114)115)156(140,141)71-43-19-59(20-44-71)92(116)117/h1-48,97H,49H2,(H,95,96)
• InChI Key: XJQBMDJPXFJROZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₂N₁₂O₅₂S₁₂
• Molecular Weight: 2422.10 g/mol
• Exact Mass: 2419.8442040 g/mol
• Topological Polar Surface Area (TPSA): 1130.00 Ų
• XlogP: 8.30

Synonyms

There are no found synonyms.

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
CHEMBL1255126	O15151	Protein Mdm4	93.63%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL2069	P21731	Thromboxane A2 receptor	89.78%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.06%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.83%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.79%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.32%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.16%	96.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.82%	92.88%

Plants that contains it

• Dioscorea dregeana

Cross-Links

• PubChem: 163196031
• LOTUS: LTS0084432
• wikiData: Q105329134