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(1R,16S)-10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-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 ab88c936-7893-49ae-ae38-b6c5bbe7acda
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
IUPAC Name (1R,16S)-10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-ol
SMILES (Canonical) CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C6C(CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
SMILES (Isomeric) CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@H](CC7=CC(=C(C=C7)OC)O3)N(CCC6=CC(=C5O)OC)C)OC
InChI InChI=1S/C37H40N2O6/c1-38-14-12-24-19-31(42-4)33-21-27(24)28(38)16-22-6-9-26(10-7-22)44-37-35-25(20-34(43-5)36(37)40)13-15-39(2)29(35)17-23-8-11-30(41-3)32(18-23)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29+/m1/s1
InChI Key MYHQIVSWYXBWOC-WDYNHAJCSA-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 (1R,16S)-10,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.118,22.027,31.016,34]hexatriaconta-3(36),4,6(35),8(34),9,11,18(33),19,21,24,26,31-dodecaen-9-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 99.44% 96.09%
CHEMBL217 P14416 Dopamine D2 receptor 94.98% 95.62%
CHEMBL2056 P21728 Dopamine D1 receptor 94.53% 91.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.71% 91.11%
CHEMBL2581 P07339 Cathepsin D 92.58% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.71% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.37% 89.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.09% 85.14%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.36% 82.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.30% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.26% 92.94%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.19% 93.40%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.38% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.30% 94.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.94% 95.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.44% 86.33%
CHEMBL4208 P20618 Proteasome component C5 83.56% 90.00%
CHEMBL2535 P11166 Glucose transporter 83.44% 98.75%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.86% 90.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.83% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.33% 89.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.99% 93.99%
CHEMBL1951 P21397 Monoamine oxidase A 81.25% 91.49%

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.
Cissampelos pareira

Cross-Links

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PubChem 162885512
LOTUS LTS0063819
wikiData Q105174907