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26-Hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azaoctacyclo[28.2.1.01,27.04,26.05,23.08,20.010,18.011,16]tritriaconta-8(20),9,11,18,27-pentaene-6,21,29-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 edb70d72-95cd-4916-a9a8-64a08949af94
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 26-hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azaoctacyclo[28.2.1.01,27.04,26.05,23.08,20.010,18.011,16]tritriaconta-8(20),9,11,18,27-pentaene-6,21,29-trione
SMILES (Canonical) CC1(C=C2C(CC3=CC4=C(C=C32)NC(=O)C5(C(CCC6(C5(CCC78C6=CC(=O)C(O7)C(O8)(C)C)C)O)CC4=O)C)C(O1)(C)C)C
SMILES (Isomeric) CC1(C=C2C(CC3=CC4=C(C=C32)NC(=O)C5(C(CCC6(C5(CCC78C6=CC(=O)C(O7)C(O8)(C)C)C)O)CC4=O)C)C(O1)(C)C)C
InChI InChI=1S/C37H45NO7/c1-31(2)18-23-21-16-25-22(13-19(21)14-24(23)32(3,4)44-31)26(39)15-20-9-10-36(42)28-17-27(40)29-33(5,6)45-37(28,43-29)12-11-34(36,7)35(20,8)30(41)38-25/h13,16-18,20,24,29,42H,9-12,14-15H2,1-8H3,(H,38,41)
InChI Key LDIZTUQCKHFFKS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H45NO7
Molecular Weight 615.80 g/mol
Exact Mass 615.31960277 g/mol
Topological Polar Surface Area (TPSA) 111.00 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 26-Hydroxy-4,5,13,13,15,15,31,31-octamethyl-14,32,33-trioxa-7-azaoctacyclo[28.2.1.01,27.04,26.05,23.08,20.010,18.011,16]tritriaconta-8(20),9,11,18,27-pentaene-6,21,29-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.77% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.99% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.57% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.44% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.34% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.84% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.64% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.62% 92.94%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.81% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.45% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.07% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.97% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.37% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.55% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.20% 93.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.98% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.62% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 85.42% 94.75%
CHEMBL1902 P62942 FK506-binding protein 1A 84.62% 97.05%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 84.60% 94.80%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.77% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.55% 93.03%
CHEMBL340 P08684 Cytochrome P450 3A4 82.32% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.30% 92.88%
CHEMBL4530 P00488 Coagulation factor XIII 80.59% 96.00%

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 163008452
LOTUS LTS0079604
wikiData Q105150234