Luchunazine C

Details

• Internal ID: 07167476-14e1-4af9-8cfe-b54df1696fca
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: methyl 4-[3-acetyl-2-[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-7-yl]-6-hydroxyphenyl]-4-[[3-[[(2S,5R)-5-benzyl-3,6-dioxopiperazin-2-yl]methyl]-1H-indol-2-yl]oxy]-2-methoxybutanoate
• SMILES (Canonical): CC(=O)C1=C(C(=C(C=C1)O)C(CC(C(=O)OC)OC)OC2=C(C3=CC=CC=C3N2)CC4C(=O)NC(C(=O)N4)CC5=CC=CC=C5)C6=CC=CC7=C6NC=C7CC8C(=O)NC(C(=O)N8)CC9=CC=CC=C9
• SMILES (Isomeric): CC(=O)C1=C(C(=C(C=C1)O)C(CC(C(=O)OC)OC)OC2=C(C3=CC=CC=C3N2)C[C@H]4C(=O)N[C@@H](C(=O)N4)CC5=CC=CC=C5)C6=CC=CC7=C6NC=C7C[C@H]8C(=O)N[C@@H](C(=O)N8)CC9=CC=CC=C9
• InChI: InChI=1S/C54H52N6O10/c1-29(61)33-21-22-43(62)47(46(33)36-19-12-18-34-32(28-55-48(34)36)25-41-51(65)56-39(49(63)58-41)23-30-13-6-4-7-14-30)44(27-45(68-2)54(67)69-3)70-53-37(35-17-10-11-20-38(35)60-53)26-42-52(66)57-40(50(64)59-42)24-31-15-8-5-9-16-31/h4-22,28,39-42,44-45,55,60,62H,23-27H2,1-3H3,(H,56,65)(H,57,66)(H,58,63)(H,59,64)/t39-,40-,41+,42+,44?,45?/m1/s1
• InChI Key: QDQRECYOOWEDRI-AXMUHOEVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₅₂N₆O₁₀
• Molecular Weight: 945.00 g/mol
• Exact Mass: 944.37449188 g/mol
• Topological Polar Surface Area (TPSA): 230.00 Ų
• XlogP: 6.60

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
CHEMBL1951	P21397	Monoamine oxidase A	99.75%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.87%	98.95%
CHEMBL240	Q12809	HERG	98.49%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.75%	85.14%
CHEMBL2535	P11166	Glucose transporter	95.63%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.37%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.21%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.20%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.68%	95.50%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.40%	99.15%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.66%	95.56%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	90.94%	83.10%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.26%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.86%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.61%	93.03%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	88.95%	97.64%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.13%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.96%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.95%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.36%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.10%	91.19%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.41%	92.67%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.26%	91.71%
CHEMBL1937	Q92769	Histone deacetylase 2	83.01%	94.75%
CHEMBL1914	P06276	Butyrylcholinesterase	82.93%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.90%	95.89%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.65%	96.39%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.45%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684304
• LOTUS: LTS0131379
• wikiData: Q105218931