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6,20,25-Trimethoxy-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-dodecaen-21-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 4ae4f405-ade1-4013-aea6-f91ed673cc23
Taxonomy Lignans, neolignans and related compounds
IUPAC Name 6,20,25-trimethoxy-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-dodecaen-21-ol
SMILES (Canonical) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
SMILES (Isomeric) CN1CCC2=CC(=C(C3=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)O3)OC)O)OC
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)17-23-8-11-30(41-3)32(18-23)44-26-9-6-22(7-10-26)16-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3
InChI Key YJRWQNIRFXVBRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O6
Molecular Weight 608.70 g/mol
Exact Mass 608.28863700 g/mol
Topological Polar Surface Area (TPSA) 72.90 Ų
XlogP 6.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,20,25-Trimethoxy-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-dodecaen-21-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 99.54% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 95.15% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 95.07% 95.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.39% 91.11%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.96% 93.99%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 91.21% 89.62%
CHEMBL2581 P07339 Cathepsin D 90.80% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.34% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.30% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.81% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.04% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.65% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.19% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.06% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.94% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.25% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.95% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.56% 90.00%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 83.38% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.31% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.07% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.89% 89.50%

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.
Hypserpa nitida
Limaciopsis loangensis
Pycnarrhena longifolia
Stephania pierrei

Cross-Links

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PubChem 4083684
LOTUS LTS0256259
wikiData Q105349443