[(1R,3E,6R,7E,9S,11E,13R,14S,16S,17R,18S)-14-Hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-trien-6-yl] acetate

Details

• Internal ID: 73ac365a-61e2-45ce-822e-0b9a97216d12
• Taxonomy: Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
• IUPAC Name: [(1R,3E,6R,7E,9S,11E,13R,14S,16S,17R,18S)-14-hydroxy-18-(1H-indol-3-ylmethyl)-7,9,16-trimethyl-15-methylidene-2,5,20-trioxo-19-azatricyclo[11.7.0.01,17]icosa-3,7,11-trien-6-yl] acetate
• SMILES (Canonical): CC1CC=CC2C(C(=C)C(C3C2(C(=O)C=CC(=O)C(C(=C1)C)OC(=O)C)C(=O)NC3CC4=CNC5=CC=CC=C54)C)O
• SMILES (Isomeric): C[C@H]\1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)OC(=O)C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)O
• InChI: InChI=1S/C34H38N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h6-8,10-15,17-18,20,25,27,30-32,35,40H,4,9,16H2,1-3,5H3,(H,36,41)/b11-8+,14-13+,19-15+/t18-,20+,25-,27-,30-,31+,32+,34+/m0/s1
• InChI Key: YLUDCJQWXLSNNQ-KLLQGWIJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈N₂O₆
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.27298694 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 3.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.27%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.31%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.83%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	95.51%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.41%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.20%	92.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.01%	88.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.54%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.04%	99.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.48%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	88.81%	98.59%
CHEMBL2996	Q05655	Protein kinase C delta	87.25%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	86.65%	96.39%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.51%	90.08%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.68%	97.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.46%	96.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	84.95%	94.80%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.80%	97.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.64%	93.99%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.75%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.30%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.54%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.08%	91.07%
CHEMBL4208	P20618	Proteasome component C5	80.11%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21603254
• LOTUS: LTS0069915
• wikiData: Q105350305