25-Hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone

Details

• Internal ID: 55cecb32-50c5-4d0e-99fc-967084e26353
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 25-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
• SMILES (Canonical): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=CC(=CC(=C4OC)O)CC(C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
• SMILES (Isomeric): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=CC(=CC(=C4OC)O)CC(C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
• InChI: InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(17-25-9-13-28(55-7)14-10-25)38(51)44-24(3)40(53)47(6)32-18-26-11-15-29(16-12-26)57-34-21-27(20-33(48)35(34)56-8)19-31(37(50)42-22)46(5)41(32)54/h9-16,20-24,30-32,48H,17-19H2,1-8H3,(H,42,50)(H,43,49)(H,44,51)
• InChI Key: JEBXCSWDHPJRMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₀N₆O₁₀
• Molecular Weight: 786.90 g/mol
• Exact Mass: 786.35884181 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 3.00

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	98.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.88%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.79%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.33%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.99%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL4208	P20618	Proteasome component C5	94.32%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.28%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.97%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.92%	99.17%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.56%	93.40%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.93%	90.71%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.46%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	86.07%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.80%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.96%	93.99%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.24%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.19%	95.89%
CHEMBL2535	P11166	Glucose transporter	82.51%	98.75%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.13%	96.77%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	81.42%	95.53%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	80.69%	96.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.20%	92.68%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 162907672
• LOTUS: LTS0137665
• wikiData: Q105125952