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(12R,25R)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene

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 e41efc46-4214-40b4-9105-74d193c2a3b8
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (12R,25R)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)OC)OC5=CC=C(C[C@@H]6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)OC
InChI InChI=1S/C38H42N2O6/c1-39-15-13-25-20-33(42-4)35-21-28(25)30(39)18-24-9-12-32(41-3)34(19-24)45-26-10-7-23(8-11-26)17-31-29-22-36(43-5)38(44-6)37(46-35)27(29)14-16-40(31)2/h7-12,19-22,30-31H,13-18H2,1-6H3/t30-,31-/m1/s1
InChI Key KAZMVDUIJWJXEO-FIRIVFDPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H42N2O6
Molecular Weight 622.70 g/mol
Exact Mass 622.30428706 g/mol
Topological Polar Surface Area (TPSA) 61.90 Ų
XlogP 6.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (12R,25R)-4,5,20,31-tetramethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene

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 99.31% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 94.30% 91.00%
CHEMBL4302 P08183 P-glycoprotein 1 93.35% 92.98%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.24% 93.99%
CHEMBL5747 Q92793 CREB-binding protein 92.87% 95.12%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.95% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.49% 95.56%
CHEMBL2535 P11166 Glucose transporter 89.36% 98.75%
CHEMBL217 P14416 Dopamine D2 receptor 88.82% 95.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.92% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.87% 94.45%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 86.60% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.21% 89.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.81% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.53% 85.14%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.52% 95.78%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.31% 90.95%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.06% 95.53%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.04% 89.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.61% 100.00%
CHEMBL2581 P07339 Cathepsin D 83.44% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.70% 89.00%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.11% 92.38%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 81.73% 97.31%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 80.06% 82.67%

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.
Thalictrum sultanabadense

Cross-Links

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PubChem 162925359
LOTUS LTS0184018
wikiData Q105175149