3-[7-Tert-butyl-26,27-dichloro-12,31-dihydroxy-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

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Internal ID 9bd85de4-f914-4a93-97a0-8074d79361a5
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3-[7-tert-butyl-26,27-dichloro-12,31-dihydroxy-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(CC(C=N3)O)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(CC(C=N3)O)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/C37H47Cl2N7O13/c1-35(2,3)27-32(55)46-19(10-15(47)13-40-46)29(52)41-18(14-58-5)28(51)42-25(21(48)11-22(49)50)31(54)45-20(30(53)44-26(33(56)59-27)36(4)8-9-36)12-37(57)16-6-7-17(38)23(39)24(16)43-34(37)45/h6-7,13,15,18-21,25-27,34,43,47-48,57H,8-12,14H2,1-5H3,(H,41,52)(H,42,51)(H,44,53)(H,49,50)
InChI Key ZIRIUMCQSORLJA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H47Cl2N7O13
Molecular Weight 868.70 g/mol
Exact Mass 867.2608900 g/mol
Topological Polar Surface Area (TPSA) 286.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[7-Tert-butyl-26,27-dichloro-12,31-dihydroxy-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

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.88% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.48% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.30% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.22% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.16% 98.95%
CHEMBL222 P23975 Norepinephrine transporter 94.67% 96.06%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.96% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.46% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 89.09% 95.69%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 88.01% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.83% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.53% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.33% 97.14%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.16% 96.90%
CHEMBL5957 P21589 5'-nucleotidase 84.00% 97.78%
CHEMBL204 P00734 Thrombin 83.89% 96.01%
CHEMBL228 P31645 Serotonin transporter 82.59% 95.51%
CHEMBL3384 Q16512 Protein kinase N1 82.10% 80.71%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 81.08% 90.93%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.04% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Parthenium hysterophorus
Picea abies

Cross-Links

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PubChem 162853355
LOTUS LTS0210534
wikiData Q105264637