[(1R,3S,5R,6S)-6-[(Z)-but-2-en-2-yl]oxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,3S,6R,7S,8S,9R,12R,14R,16S,18S,21Z,25S,27R)-6,15,21,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate

Details

• Internal ID: 4d1de4bb-8095-4af6-bb92-94fbafed4ea4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [(1R,3S,5R,6S)-6-[(Z)-but-2-en-2-yl]oxycarbonyl-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (1S,3S,6R,7S,8S,9R,12R,14R,16S,18S,21Z,25S,27R)-6,15,21,28-tetramethyl-5,10,20,23-tetraoxo-8-phenyl-4,11,19,24-tetraoxa-15,28-diazahexacyclo[23.3.1.114,18.03,27.06,9.012,16]triacont-21-ene-7-carboxylate
• SMILES (Canonical): CC=C(C)OC(=O)C1CC2CC(CC1N2C)OC(=O)C3C(C4C3(C(=O)OC5CC6CC(CC5N6C)OC(=O)C=C(C(=O)OC7CC8CC(C(C7)N8C)OC4=O)C)C)C9=CC=CC=C9
• SMILES (Isomeric): C/C=C(/C)\OC(=O)[C@H]1C[C@@H]2C[C@@H](C[C@H]1N2C)OC(=O)[C@H]3[C@@H]([C@@H]4[C@@]3(C(=O)O[C@H]5C[C@@H]6C[C@@H](C[C@H]5N6C)OC(=O)/C=C(\C(=O)O[C@H]7C[C@@H]8C[C@H]([C@H](C7)N8C)OC4=O)/C)C)C9=CC=CC=C9
• InChI: InChI=1S/C48H61N3O12/c1-8-25(3)58-44(54)33-18-27-15-31(21-34(33)49(27)5)61-45(55)41-40(26-12-10-9-11-13-26)42-46(56)62-37-19-29-17-32(23-35(37)50(29)6)60-43(53)24(2)14-39(52)59-30-16-28-20-38(36(22-30)51(28)7)63-47(57)48(41,42)4/h8-14,27-38,40-42H,15-23H2,1-7H3/b24-14-,25-8-/t27-,28-,29+,30-,31-,32-,33-,34+,35-,36+,37+,38-,40-,41+,42-,48+/m0/s1
• InChI Key: KMPLMDQWOSMUKO-JVLNXZAUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₁N₃O₁₂
• Molecular Weight: 872.00 g/mol
• Exact Mass: 871.42552439 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: 5.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.94%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.79%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.39%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	94.26%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	93.65%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.48%	99.23%
CHEMBL2581	P07339	Cathepsin D	90.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.14%	89.00%
CHEMBL5028	O14672	ADAM10	87.03%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.43%	96.47%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.40%	94.23%
CHEMBL340	P08684	Cytochrome P450 3A4	84.54%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.21%	94.45%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.66%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.59%	85.14%
CHEMBL3524	P56524	Histone deacetylase 4	81.13%	92.97%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.16%	96.95%

Plants that contains it

• Crotalaria grahamiana
• Schizanthus grahamii

Cross-Links

• PubChem: 163104746
• LOTUS: LTS0258500
• wikiData: Q105143127