5,16,21,32,33,36-Hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione

Details

• Internal ID: 61968c2a-f44b-45a5-979f-7ee6bf055b2c
• Taxonomy: Lignans, neolignans and related compounds
• IUPAC Name: 5,16,21,32,33,36-hexabromo-4,20-dihydroxy-12,25-bis(hydroxyimino)-2,18-dioxa-10,27-diazapentacyclo[28.2.2.214,17.13,7.119,23]octatriaconta-1(32),3,5,7(38),14,16,19,21,23(35),30,33,36-dodecaene-11,26-dione
• SMILES (Canonical): C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
• SMILES (Isomeric): C1CNC(=O)C(=NO)CC2=CC(=C(C(=C2)Br)OC3=C(C(=CC(=C3)CC(=NO)C(=O)NCCC4=CC(=C(C(=C4)Br)OC5=C(C(=CC1=C5)Br)O)Br)Br)O)Br
• InChI: InChI=1S/C34H26Br6N4O8/c35-19-5-16-2-4-42-33(47)25(43-49)11-17-9-23(39)32(24(40)10-17)52-28-14-18(8-20(36)30(28)46)12-26(44-50)34(48)41-3-1-15-6-21(37)31(22(38)7-15)51-27(13-16)29(19)45/h5-10,13-14,45-46,49-50H,1-4,11-12H2,(H,41,48)(H,42,47)
• InChI Key: WSOCBHDTRCSWRH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆Br₆N₄O₈
• Molecular Weight: 1098.00 g/mol
• Exact Mass: 1097.67894 g/mol
• Topological Polar Surface Area (TPSA): 182.00 Ų
• XlogP: 10.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.45%	91.11%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	96.85%	95.20%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.49%	83.57%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.39%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	90.44%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.51%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.50%	90.71%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.59%	93.04%
CHEMBL5145	P15056	Serine/threonine-protein kinase B-raf	87.57%	97.90%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.66%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.18%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.82%	94.00%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	85.11%	96.11%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.61%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.58%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.47%	92.94%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.06%	83.10%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	80.72%	88.84%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.24%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	80.12%	94.73%
CHEMBL262	P49841	Glycogen synthase kinase-3 beta	80.00%	95.72%

Plants that contains it

• Clusia nemorosa

Cross-Links

• PubChem: 75069469
• LOTUS: LTS0137990
• wikiData: Q105265286