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4,22-Dihydroxy-7-(hydroxymethyl)-17,17,24,24-tetramethyl-8,16-dioxa-3,22,28-triazanonacyclo[23.6.1.01,28.03,26.04,9.010,26.011,23.012,21.015,20]dotriaconta-6,11(23),12(21),13,15(20),18-hexaene-2,5,27-trione

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 4eff290c-87b2-436e-82ee-824a8d042963
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name 4,22-dihydroxy-7-(hydroxymethyl)-17,17,24,24-tetramethyl-8,16-dioxa-3,22,28-triazanonacyclo[23.6.1.01,28.03,26.04,9.010,26.011,23.012,21.015,20]dotriaconta-6,11(23),12(21),13,15(20),18-hexaene-2,5,27-trione
SMILES (Canonical) CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C5C6C(C(=O)C=C(O6)CO)(N7C58C(C4(C)C)CC9(C7=O)CCCN9C8=O)O)O)C
SMILES (Isomeric) CC1(C=CC2=C(O1)C=CC3=C2N(C4=C3C5C6C(C(=O)C=C(O6)CO)(N7C58C(C4(C)C)CC9(C7=O)CCCN9C8=O)O)O)C
InChI InChI=1S/C32H33N3O8/c1-28(2)10-8-16-18(43-28)7-6-17-21-22-25-32(40,20(37)12-15(14-36)42-25)35-26(38)30-9-5-11-33(30)27(39)31(22,35)19(13-30)29(3,4)24(21)34(41)23(16)17/h6-8,10,12,19,22,25,36,40-41H,5,9,11,13-14H2,1-4H3
InChI Key KNGHYNFAEHAHAY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H33N3O8
Molecular Weight 587.60 g/mol
Exact Mass 587.22676502 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,22-Dihydroxy-7-(hydroxymethyl)-17,17,24,24-tetramethyl-8,16-dioxa-3,22,28-triazanonacyclo[23.6.1.01,28.03,26.04,9.010,26.011,23.012,21.015,20]dotriaconta-6,11(23),12(21),13,15(20),18-hexaene-2,5,27-trione

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
CHEMBL2581 P07339 Cathepsin D 98.57% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.48% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.99% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.01% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.41% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.10% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.55% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.42% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 88.38% 95.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.56% 93.40%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.12% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.54% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.23% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.10% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.88% 94.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.31% 95.89%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.77% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.18% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.83% 97.14%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.48% 90.24%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.87% 95.83%

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 162814979
LOTUS LTS0135335
wikiData Q104170439