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20,21,25-Trimethoxy-15-methyl-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-dodecaen-6-ol

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 8b805eca-9ceb-4a68-a95b-90a12f5724de
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 20,21,25-trimethoxy-15-methyl-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-dodecaen-6-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)OC)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6)OC)O3)O)OC)OC
InChI InChI=1S/C36H38N2O6/c1-38-14-12-24-19-33(41-3)35(42-4)36-34(24)28(38)16-21-5-8-25(9-6-21)43-30-17-22(7-10-29(30)39)15-27-26-20-32(44-36)31(40-2)18-23(26)11-13-37-27/h5-10,17-20,27-28,37,39H,11-16H2,1-4H3
InChI Key FFMSDFHGOKKUKH-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) 81.60 Ų
XlogP 5.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 20,21,25-Trimethoxy-15-methyl-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-dodecaen-6-ol

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 99.47% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.60% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.31% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 95.23% 91.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.97% 94.45%
CHEMBL217 P14416 Dopamine D2 receptor 94.69% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.74% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.76% 91.03%
CHEMBL2581 P07339 Cathepsin D 90.36% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.39% 93.40%
CHEMBL2535 P11166 Glucose transporter 89.32% 98.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.04% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.91% 95.89%
CHEMBL261 P00915 Carbonic anhydrase I 87.86% 96.76%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.83% 89.50%
CHEMBL4208 P20618 Proteasome component C5 85.47% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.39% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.13% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.08% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.54% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.61% 89.62%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 82.13% 80.78%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.98% 82.38%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.88% 95.78%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.58% 85.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.34% 99.17%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.71% 90.95%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.53% 91.79%

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.
Garcinia hanburyi

Cross-Links

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PubChem 15558877
LOTUS LTS0125789
wikiData Q105147836