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Tandyukisin E

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 3d0a4af6-7f3d-427f-a701-8812fa474c55
Taxonomy Benzenoids > Phenols > Tyrosols and derivatives
IUPAC Name 1-O-[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-1-yl] 5-O-[2-(4-hydroxyphenyl)ethyl] (E)-3-methylpent-2-enedioate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H46O8/c1-6-21(3)26-12-11-25-31(33(26,5)28(37)13-15-34)22(4)19-27(36)32(25)41-30(39)18-20(2)17-29(38)40-16-14-23-7-9-24(35)10-8-23/h7-12,18,21-22,25-27,31-32,34-36H,6,13-17,19H2,1-5H3/b20-18+/t21-,22-,25-,26-,27-,31+,32+,33-/m1/s1
InChI Key VOSSZFPYGNTGSP-NQGMEICISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C33H46O8
Molecular Weight 570.70 g/mol
Exact Mass 570.31926842 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 5.10

Synonyms

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1-O-[(1S,2R,4R,4aS,5S,6S,8aR)-6-[(2R)-butan-2-yl]-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-1-yl] 5-O-[2-(4-hydroxyphenyl)ethyl] (E)-3-methylpent-2-enedioate
1-O-((1S,2R,4R,4aS,5S,6S,8aR)-6-((2R)-butan-2-yl)-2-hydroxy-5-(3-hydroxypropanoyl)-4,5-dimethyl-2,3,4,4a,6,8a-hexahydro-1H-naphthalen-1-yl) 5-O-(2-(4-hydroxyphenyl)ethyl) (E)-3-methylpent-2-enedioate
RefChem:187382
CHEBI:217370

2D Structure

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2D Structure of Tandyukisin E

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 99.53% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.67% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 96.27% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.81% 94.62%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL3437 Q16853 Amine oxidase, copper containing 95.44% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.21% 86.33%
CHEMBL268 P43235 Cathepsin K 91.08% 96.85%
CHEMBL221 P23219 Cyclooxygenase-1 91.04% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.54% 91.19%
CHEMBL299 P17252 Protein kinase C alpha 90.00% 98.03%
CHEMBL233 P35372 Mu opioid receptor 88.66% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.14% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.50% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.87% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.46% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.15% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.86% 89.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.78% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.57% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.53% 99.17%
CHEMBL4208 P20618 Proteasome component C5 81.53% 90.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.44% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.09% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.02% 94.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.45% 96.37%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 132548847
LOTUS LTS0045455
wikiData Q105290412