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Thapsakinacetate A

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 4b1c56e0-60eb-4cfe-8f5d-5227ea2439de
Taxonomy Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 5-O-methylated flavonoids
IUPAC Name methyl (1R,12R,13S,14R,15R)-1-hydroxy-3-methoxy-12-(4-methoxyphenyl)-14-[2-(2-methylpropanoylamino)pyrrolidine-1-carbonyl]-13-phenyl-5,7,11-trioxatetracyclo[10.2.1.02,10.04,8]pentadeca-2,4(8),9-triene-15-carboxylate
SMILES (Canonical) CC(C)C(=O)NC1CCCN1C(=O)C2C(C3(C(C2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C(=O)OC)C6=CC=C(C=C6)OC)C7=CC=CC=C7
SMILES (Isomeric) CC(C)C(=O)NC1CCCN1C(=O)[C@@H]2[C@H]([C@@]3([C@@H]([C@]2(C4=C(C5=C(C=C4O3)OCO5)OC)O)C(=O)OC)C6=CC=C(C=C6)OC)C7=CC=CC=C7
InChI InChI=1S/C37H40N2O10/c1-20(2)33(40)38-26-12-9-17-39(26)34(41)29-27(21-10-7-6-8-11-21)37(22-13-15-23(44-3)16-14-22)32(35(42)46-5)36(29,43)28-24(49-37)18-25-30(31(28)45-4)48-19-47-25/h6-8,10-11,13-16,18,20,26-27,29,32,43H,9,12,17,19H2,1-5H3,(H,38,40)/t26?,27-,29+,32-,36-,37-/m1/s1
InChI Key NIWPPADQQDYTAA-TWRNWBRFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H40N2O10
Molecular Weight 672.70 g/mol
Exact Mass 672.26829548 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.20

Synonyms

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CHEMBL2269307

2D Structure

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2D Structure of Thapsakinacetate A

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.59% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.09% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.69% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.51% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.30% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.88% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 93.35% 99.18%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.05% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.84% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.79% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.41% 93.99%
CHEMBL4208 P20618 Proteasome component C5 91.28% 90.00%
CHEMBL204 P00734 Thrombin 90.60% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.73% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.70% 93.56%
CHEMBL221 P23219 Cyclooxygenase-1 89.56% 90.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.04% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.63% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.03% 99.23%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.60% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.31% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.96% 86.33%
CHEMBL5028 O14672 ADAM10 83.71% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.18% 98.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 81.69% 96.25%
CHEMBL2243 O00519 Anandamide amidohydrolase 81.54% 97.53%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 80.54% 100.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.50% 82.50%

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.
Aglaia edulis

Cross-Links

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PubChem 76308670
LOTUS LTS0084807
wikiData Q105180022