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Tuberanine

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 049a2608-9c55-468b-8f85-65c67b468776
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(2S,3R,4R,5S,6S,7S,8R,13R,14R,16S,17S,18R)-8,14-diacetyloxy-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CC(=O)OC1CC(C23C4CC5(C(C4C(C6C2N(CC1(C3C6OC)COC)C)(C(C5OC)O)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC
SMILES (Isomeric) CC(=O)O[C@@H]1C[C@@H](C23[C@H]4C[C@@]5([C@@H]([C@@H]4[C@]([C@H]([C@@H]5OC)O)(C6C2N(C[C@]1([C@H]3[C@H]6OC)COC)C)OC(=O)C)OC(=O)C7=CC=CC=C7)O)OC
InChI InChI=1S/C35H47NO12/c1-17(37)46-21-13-22(43-5)34-20-14-33(41)29(47-31(40)19-11-9-8-10-12-19)23(20)35(48-18(2)38,28(39)30(33)45-7)24-25(44-6)26(34)32(21,16-42-4)15-36(3)27(24)34/h8-12,20-30,39,41H,13-16H2,1-7H3/t20-,21+,22-,23+,24?,25-,26+,27?,28-,29+,30-,32-,33-,34?,35+/m0/s1
InChI Key ZJKIRRNNLMCMQW-KPNWVKPLSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H47NO12
Molecular Weight 673.70 g/mol
Exact Mass 673.30982593 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 0.50

Synonyms

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Tuberanine
Mesaconitine 3-acetate
121897-29-8

2D Structure

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2D Structure of Tuberanine

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%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.68% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.52% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 94.15% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 93.68% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.69% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.18% 81.11%
CHEMBL4208 P20618 Proteasome component C5 89.34% 90.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 89.00% 94.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.61% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL5028 O14672 ADAM10 86.21% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.72% 93.00%
CHEMBL2535 P11166 Glucose transporter 84.65% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 83.33% 91.19%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.94% 96.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.59% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.60% 94.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 80.31% 87.50%

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.
Aconitum variegatum

Cross-Links

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PubChem 180079
LOTUS LTS0093975
wikiData Q105377949