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Lamesticumin B

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 63b81a29-141a-4967-9b9a-cb20c153718d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
IUPAC Name methyl 3-[(1R,2S,6R)-2-[2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-6-(2-hydroxypropan-2-yl)-1,3-dimethylcyclohex-3-en-1-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H52O4/c1-20-10-14-24-28(3,4)26(32)16-18-30(24,7)22(20)12-13-23-21(2)11-15-25(29(5,6)34)31(23,8)19-17-27(33)35-9/h11,22-26,32,34H,1,10,12-19H2,2-9H3/t22-,23-,24-,25-,26-,30+,31+/m0/s1
InChI Key KYHATJJXUGJUJJ-LUFVGXTESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52O4
Molecular Weight 488.70 g/mol
Exact Mass 488.38656014 g/mol
Topological Polar Surface Area (TPSA) 66.80 Ų
XlogP 6.30

Synonyms

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CHEBI:67475
CHEMBL1782130
Q27135943
rel-methyl 3-[(1R,2S,6R)-6-(2-hydroxypropan-2-yl)-2-{2-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]ethyl}-1,3-dimethylcyclohex-3-en-1-yl]propanoate

2D Structure

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2D Structure of Lamesticumin B

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
CHEMBL4040 P28482 MAP kinase ERK2 98.99% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.92% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.33% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.88% 97.25%
CHEMBL2581 P07339 Cathepsin D 89.53% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.18% 97.09%
CHEMBL5028 O14672 ADAM10 86.64% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.54% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.93% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.06% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL1871 P10275 Androgen Receptor 82.49% 96.43%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.07% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.66% 91.07%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.38% 96.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.34% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.78% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.71% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.04% 96.95%

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 53262847
LOTUS LTS0202031
wikiData Q27135943