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21,25-Dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,20-diol

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 e70d09e9-d1af-4876-b949-018432b22bd0
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 21,25-dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,20-diol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)O)OC)O
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-19-32(41-3)33-20-26(23)27(37)16-22-7-10-29(39)31(17-22)43-25-8-5-21(6-9-25)15-28-34-24(12-14-38(28)2)18-30(40)35(42-4)36(34)44-33/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3
InChI Key GGGLDIBSBGBODX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 21,25-Dimethoxy-15,30-dimethyl-8,23-dioxa-15,30-diazaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaene-6,20-diol

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 99.48% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 95.89% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.87% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.96% 91.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.00% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.91% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 89.57% 89.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.18% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.21% 82.38%
CHEMBL2581 P07339 Cathepsin D 88.02% 98.95%
CHEMBL2535 P11166 Glucose transporter 87.03% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.53% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.06% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.92% 89.00%
CHEMBL4208 P20618 Proteasome component C5 85.06% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.71% 92.94%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 83.10% 80.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.86% 91.03%
CHEMBL261 P00915 Carbonic anhydrase I 82.83% 96.76%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.81% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.28% 90.71%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 82.26% 82.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.63% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.53% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.31% 99.17%

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.
Berberis aquifolium

Cross-Links

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PubChem 10031406
LOTUS LTS0239911
wikiData Q105008034