methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

Details

• Internal ID: d94ed604-f268-43e2-b7e0-39592f6336bc
• Taxonomy: Organoheterocyclic compounds > Tetrapyrroles and derivatives
• IUPAC Name: methyl (3R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-22-[3-oxo-3-[(E,7S,11S)-3,7,11,15-tetramethylhexadec-2-enoxy]propyl]-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• SMILES (Canonical): CCC1=C(C2=NC1=CC3=C(C4=C(C(C(=C5C(C(C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
• SMILES (Isomeric): CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)OC/C=C(\C)/CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C4=N3)C(=O)OC)O)C)C
• InChI: InChI=1S/C55H74N4O5/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42/h13,26,28-33,37,41,51,58,61H,1,14-25,27H2,2-12H3/b34-26+,44-28?,46-29?,47-30?,52-50?/t32-,33-,37-,41-,51+/m0/s1
• InChI Key: FDHFJXKRMIVNCQ-CQBRDPJOSA-N
• Popularity: 79 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₇₄N₄O₅
• Molecular Weight: 871.20 g/mol
• Exact Mass: 870.56592147 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 11.70

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.53%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.41%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL202	P00374	Dihydrofolate reductase	94.24%	89.92%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.40%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.17%	90.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.25%	96.90%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	90.34%	85.40%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.87%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.86%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.83%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.82%	91.24%
CHEMBL221	P23219	Cyclooxygenase-1	89.78%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	89.70%	85.30%
CHEMBL3401	O75469	Pregnane X receptor	88.63%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	86.85%	89.63%
CHEMBL255	P29275	Adenosine A2b receptor	86.06%	98.59%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.03%	93.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.77%	93.03%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.50%	98.05%
CHEMBL1937	Q92769	Histone deacetylase 2	82.33%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.03%	92.88%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.87%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.60%	96.47%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.40%	89.67%

Plants that contains it

• Ajuga taiwanensis
• Aristolochia kaempferi
• Aristolochia mollissima
• Berberis fendleri
• Brassica oleracea
• Camellia sinensis
• Cupressus funebris
• Euchresta formosana
• Phellodendron chinense
• Platostoma palustre
• Saussurea medusa
• Spinacia oleracea

Cross-Links

• PubChem: 136706892
• LOTUS: LTS0258066
• wikiData: Q104252335