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methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 0fa68f21-1640-4431-ba52-0a1480f42c2c
Taxonomy Organoheterocyclic compounds > Tetrapyrroles and derivatives
IUPAC Name methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-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)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)OCC)C4=N3)C(=O)OC)O)C)C
InChI InChI=1S/C37H40N4O5/c1-9-21-17(4)24-14-26-19(6)23(12-13-30(42)46-11-3)34(40-26)32-33(37(44)45-8)36(43)31-20(7)27(41-35(31)32)16-29-22(10-2)18(5)25(39-29)15-28(21)38-24/h9,14-16,19,23,33,40,43H,1,10-13H2,2-8H3/t19-,23-,33+/m0/s1
InChI Key FKPBTDMCIDWKNL-VAHIBMBZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N4O5
Molecular Weight 620.70 g/mol
Exact Mass 620.29987039 g/mol
Topological Polar Surface Area (TPSA) 122.00 Ų
XlogP 3.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (3R,21S,22S)-16-ethenyl-22-(3-ethoxy-3-oxopropyl)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.66% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.05% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.41% 94.45%
CHEMBL230 P35354 Cyclooxygenase-2 94.32% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.60% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 92.56% 90.17%
CHEMBL2581 P07339 Cathepsin D 90.86% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.81% 85.30%
CHEMBL202 P00374 Dihydrofolate reductase 88.22% 89.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.15% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.19% 91.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.77% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.24% 96.90%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.19% 95.71%
CHEMBL255 P29275 Adenosine A2b receptor 83.48% 98.59%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.73% 93.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.78% 90.71%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.61% 88.84%
CHEMBL3401 O75469 Pregnane X receptor 80.58% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.06% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 136898862
LOTUS LTS0066614
wikiData Q104392393