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

Details

• Internal ID: c3ebb87a-1b7f-4f1b-b2b0-726f659e1e1d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 24-hydroxy-7-(hydroxymethyl)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),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=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CO
• SMILES (Isomeric): CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)CO
• InChI: InChI=1S/C40H48N6O10/c1-22-35(49)43-29(21-47)39(53)44(3)30(17-24-7-12-27(55-6)13-8-24)37(51)42-23(2)38(52)46(5)32-18-25-9-14-28(15-10-25)56-34-20-26(11-16-33(34)48)19-31(36(50)41-22)45(4)40(32)54/h7-16,20,22-23,29-32,47-48H,17-19,21H2,1-6H3,(H,41,50)(H,42,51)(H,43,49)
• InChI Key: JZVJCTVXALSTOA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₈N₆O₁₀
• Molecular Weight: 772.80 g/mol
• Exact Mass: 772.34319175 g/mol
• Topological Polar Surface Area (TPSA): 207.00 Ų
• XlogP: 2.50

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
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.90%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.43%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.96%	99.15%
CHEMBL4208	P20618	Proteasome component C5	91.74%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.02%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.81%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.50%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.12%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.75%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.51%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.94%	85.14%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	86.81%	80.78%
CHEMBL1902	P62942	FK506-binding protein 1A	86.07%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.40%	97.25%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.01%	93.40%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.95%	82.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.75%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.16%	97.33%

Plants that contains it

• Rubia cordifolia
• Rubia yunnanensis

Cross-Links

• PubChem: 14390136
• LOTUS: LTS0270000
• wikiData: Q105137655