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Thallusin

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 664645f8-9640-4ed1-b2a9-43d9626bb753
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 3-[(4aS,6aR,10aR,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H31NO7/c1-23(2)9-5-10-24(3)16(23)8-11-25(4)17(24)12-14(19(33-25)22(31)32)13-6-7-15(20(27)28)26-18(13)21(29)30/h6-7,16-17H,5,8-12H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)/t16-,17+,24-,25+/m1/s1
InChI Key BKLYYLUMQLKOQV-USAPXKEJSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C25H31NO7
Molecular Weight 457.50 g/mol
Exact Mass 457.21005233 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.90

Synonyms

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CHEBI:188601
3-[(4As,6aR,10aR,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-2-yl]pyridine-2,6-dicarboxylic acid
3-[(4aS,6aR,10aR,10bS)-3-carboxy-4a,7,7,10a-tetramethyl-1,5,6,6a,8,9,10,10b-octahydrobenzochromen-2-yl]pyridine-2,6-dicarboxylic acid

2D Structure

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2D Structure of Thallusin

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.91% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.47% 96.38%
CHEMBL1811 P34995 Prostanoid EP1 receptor 89.09% 95.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.99% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.43% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.88% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.45% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.20% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.98% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 85.46% 90.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.56% 100.00%
CHEMBL5028 O14672 ADAM10 81.88% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.74% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.48% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 80.16% 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.
There are no matching plants.

Cross-Links

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PubChem 16726079
LOTUS LTS0075490
wikiData Q104937682