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methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,28-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,28-octaene-15-carboxylate

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 7a9acff9-a538-438f-9d19-0f181329a1e0
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,28-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,28-octaene-15-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H51NO14/c1-16-12-11-13-17(2)38(49)41-28-19(4)36(55-23(8)42)24-25(33(28)47)31(45)21(6)35-26(24)34(53-15-54-35)18(3)14-40(9,51)37(48)22(7)32(46)27(39(50)52-10)30(44)20(5)29(16)43/h11-14,16,20,22,27,29-30,32,37,43-46,48,51H,15H2,1-10H3,(H,41,49)/b12-11-,17-13+,18-14+/t16-,20-,22-,27-,29?,30-,32-,37-,40-/m1/s1
InChI Key FMNPOTNZACJORR-UTNWNAHBSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H51NO14
Molecular Weight 769.80 g/mol
Exact Mass 769.33095530 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 0.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (7E,9Z,11R,13R,14R,15R,16R,17R,18R,19R,20E)-2-acetyloxy-12,14,16,18,19,28-hexahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,3,7,9,20,22(30),26,28-octaene-15-carboxylate

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 99.72% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.74% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 96.97% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.58% 85.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 95.48% 94.80%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.25% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.76% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.74% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.14% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.61% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 91.18% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.93% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.61% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.50% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.27% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.23% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.05% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.59% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 83.33% 94.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.14% 92.88%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.21% 86.33%
CHEMBL230 P35354 Cyclooxygenase-2 81.03% 89.63%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.54% 91.07%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 80.34% 96.39%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.13% 97.28%

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 6436179
LOTUS LTS0226114
wikiData Q104997937