Carbamidocyclophane U

Details

• Internal ID: 7dea252e-b2fd-4dea-95cd-d19f70735e8c
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids
• IUPAC Name: [(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
• SMILES (Canonical): CC1CCCCC(C2=C(C=C(C=C2O)C(C(CCCCC(C3=C(C=C(C1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCC(Br)Br
• SMILES (Isomeric): C[C@H]1CCCC[C@@H](C2=C(C=C(C=C2O)[C@@H]([C@H](CCCC[C@@H](C3=C(C=C([C@@H]1O)C=C3O)O)CCCC(Br)Br)C)OC(=O)N)O)CCCC(Br)Br
• InChI: InChI=1S/C37H53Br4NO7/c1-21-9-3-5-11-24(14-8-16-32(40)41)34-29(45)19-26(20-30(34)46)36(49-37(42)48)22(2)10-4-6-12-23(13-7-15-31(38)39)33-27(43)17-25(35(21)47)18-28(33)44/h17-24,31-32,35-36,43-47H,3-16H2,1-2H3,(H2,42,48)/t21-,22-,23+,24+,35+,36+/m0/s1
• InChI Key: IUDYVLGONCYFPN-PLKRWIMUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₃Br₄NO₇
• Molecular Weight: 943.40 g/mol
• Exact Mass: 943.05145 g/mol
• Topological Polar Surface Area (TPSA): 154.00 Ų
• XlogP: 11.80

Synonyms

• [(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo[18.2.2.29,12]hexacosa-1(22),9,11,20,23,25-hexaenyl] carbamate
• (((2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo(18.2.2.2,)hexacosa-1(22),9,11,20,23,25-hexaen-2-yl)oxy)methanimidate
• ((2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyl-2-tricyclo(18.2.2.29,12)hexacosa-1(22),9,11,20,23,25-hexaenyl) carbamate
• {[(2R,3S,8R,13R,14S,19R)-8,19-bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2,]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl]oxy}methanimidate
• RefChem:123433
• (2R,3S,8R,10R,11S,16R)-8,16-bis(4,4-dibromobutyl)-13,15,92,96,10-pentahydroxy-3,11-dimethyl-1,9(1,4)-dibenzenacyclohexadecaphane-2-yl carbamate
• CHEBI:211922
• DTXSID501335495
• (2R,3S,8R,13R,14S,19R)-8,19-Bis(4,4-dibromobutyl)-10,13,21,24,26-pentahydroxy-3,14-dimethyltricyclo[18.2.2.2~9,12~]hexacosa-1(22),9,11,20,23,25-hexaen-2-yl hydrogen carbonimidate

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	99.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.75%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.52%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	95.63%	92.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.01%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.87%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.75%	99.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.38%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	88.56%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.40%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.35%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.72%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.02%	86.33%
CHEMBL2535	P11166	Glucose transporter	82.62%	98.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.99%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.64%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.34%	93.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.15%	96.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.04%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590358
• LOTUS: LTS0134963
• wikiData: Q105120506