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Thalmiculatimine

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 5d42e098-5be6-4acd-9936-e6ce1d3926e4
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (25S)-4,5,31-trimethoxy-26-methyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,11,14(36),15,17(35),19,21,23(34),29,32-tridecaen-20-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36N2O6/c1-38-14-12-23-18-32(40-2)33-19-26(23)29(38)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-28-27-20-34(41-3)36(42-4)35(44-33)25(27)11-13-37-28/h5-10,17-20,29,39H,11-16H2,1-4H3/t29-/m0/s1
InChI Key ZORTVIOXAICGQZ-LJAQVGFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36N2O6
Molecular Weight 592.70 g/mol
Exact Mass 592.25733687 g/mol
Topological Polar Surface Area (TPSA) 82.00 Ų
XlogP 5.80

Synonyms

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(-)-Thalmiculatimine
105418-71-1

2D Structure

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2D Structure of Thalmiculatimine

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 99.56% 96.09%
CHEMBL2056 P21728 Dopamine D1 receptor 95.08% 91.00%
CHEMBL2535 P11166 Glucose transporter 93.58% 98.75%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.42% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.36% 91.11%
CHEMBL217 P14416 Dopamine D2 receptor 92.30% 95.62%
CHEMBL5747 Q92793 CREB-binding protein 91.93% 95.12%
CHEMBL2581 P07339 Cathepsin D 91.68% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.49% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.61% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.42% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.40% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.93% 82.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.35% 96.77%
CHEMBL261 P00915 Carbonic anhydrase I 89.29% 96.76%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.14% 95.78%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.48% 92.94%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.10% 89.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.39% 91.79%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 86.06% 82.67%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.82% 99.15%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.19% 91.03%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 84.17% 96.86%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.07% 94.00%
CHEMBL4302 P08183 P-glycoprotein 1 83.51% 92.98%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.25% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.21% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.87% 99.23%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 82.85% 90.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.65% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.45% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.17% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.71% 89.00%
CHEMBL3438 Q05513 Protein kinase C zeta 80.68% 88.48%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.59% 95.53%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.09% 93.65%

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 cultratum

Cross-Links

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PubChem 184485
LOTUS LTS0083106
wikiData Q105380674