[(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate

Details

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Internal ID 43eb44f0-f651-40c2-9260-477f447f3792
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate
SMILES (Canonical) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C(C)C)OC(=O)C)COC(=O)C)OC(=O)C)O)C
InChI InChI=1S/C38H49NO17/c1-16(2)32(45)54-27-24-28(51-20(6)41)38-36(10,48)29(26(44)30(52-21(7)42)37(38,15-49-19(5)40)31(27)53-22(8)43)55-33(46)18(4)17(3)25-23(12-11-13-39-25)34(47)50-14-35(24,9)56-38/h11-13,16-18,24,26-31,44,48H,14-15H2,1-10H3/t17-,18+,24-,26+,27-,28-,29+,30+,31-,35+,36+,37+,38+/m1/s1
InChI Key FTVZGYNRAJCJOI-VCZJVLCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H49NO17
Molecular Weight 791.80 g/mol
Exact Mass 791.30004909 g/mol
Topological Polar Surface Area (TPSA) 247.00 Ų
XlogP 1.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,13R,14S,17S,18R,19R,20S,21S,22R,23R,24R,25S)-19,21,24-triacetyloxy-20-(acetyloxymethyl)-18,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-22-yl] 2-methylpropanoate

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 99.36% 97.25%
CHEMBL2581 P07339 Cathepsin D 99.02% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.93% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.13% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.55% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.59% 86.33%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 93.44% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.01% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 90.74% 93.10%
CHEMBL1951 P21397 Monoamine oxidase A 90.63% 91.49%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.50% 82.69%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.22% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.88% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.87% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.67% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.96% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.29% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.17% 95.56%
CHEMBL2535 P11166 Glucose transporter 85.10% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 84.18% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.06% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.69% 100.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.07% 96.47%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.76% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 82.45% 97.79%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.10% 91.07%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.65% 96.67%

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.
Celastrus paniculatus

Cross-Links

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PubChem 162842210
LOTUS LTS0083067
wikiData Q105001420