3-[7-Tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid

Details

• Internal ID: 8a98c441-800e-42cf-8c92-faf1860c4559
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-[7-tert-butyl-26,27-dichloro-31-hydroxy-17-(methoxymethyl)-4-(1-methylcyclopropyl)-2,5,8,15,18,21-hexaoxo-6-oxa-3,9,10,16,19,22,24-heptazapentacyclo[20.10.0.09,14.023,31.025,30]dotriaconta-10,25(30),26,28-tetraen-20-yl]-3-hydroxypropanoic acid
• SMILES (Canonical): CC1(CC1)C2C(=O)OC(C(=O)N3C(CCC=N3)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C
• SMILES (Isomeric): CC1(CC1)C2C(=O)OC(C(=O)N3C(CCC=N3)C(=O)NC(C(=O)NC(C(=O)N4C(CC5(C4NC6=C5C=CC(=C6Cl)Cl)O)C(=O)N2)C(CC(=O)O)O)COC)C(C)(C)C
• InChI: InChI=1S/C37H47Cl2N7O12/c1-35(2,3)27-32(54)46-19(7-6-12-40-46)29(51)41-18(15-57-5)28(50)42-25(21(47)13-22(48)49)31(53)45-20(30(52)44-26(33(55)58-27)36(4)10-11-36)14-37(56)16-8-9-17(38)23(39)24(16)43-34(37)45/h8-9,12,18-21,25-27,34,43,47,56H,6-7,10-11,13-15H2,1-5H3,(H,41,51)(H,42,50)(H,44,52)(H,48,49)
• InChI Key: IURQCOHKGOZHQD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₇Cl₂N₇O₁₂
• Molecular Weight: 852.70 g/mol
• Exact Mass: 851.2659753 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: 1.20

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.44%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.37%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.10%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.43%	97.09%
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.51%	86.33%
CHEMBL213	P08588	Beta-1 adrenergic receptor	92.35%	95.56%
CHEMBL222	P23975	Norepinephrine transporter	90.21%	96.06%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.88%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.10%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.95%	97.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.80%	86.92%
CHEMBL5957	P21589	5'-nucleotidase	82.68%	97.78%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.27%	89.62%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	82.04%	94.78%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.84%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.76%	94.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.70%	95.00%
CHEMBL204	P00734	Thrombin	80.66%	96.01%
CHEMBL3384	Q16512	Protein kinase N1	80.51%	80.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.32%	90.93%

Plants that contains it

• Picea abies

Cross-Links

• PubChem: 73059646
• LOTUS: LTS0216382
• wikiData: Q104169144