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[(1S,3R,13S,14R,17S,18S,19S,20S,21R,22R,23R,24R,25S)-18,19,20,22,24-pentaacetyloxy-25-hydroxy-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-21-yl]methyl benzoate

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 4b30656d-d39c-4d1a-a426-f682d134db70
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,13S,14R,17S,18S,19S,20S,21R,22R,23R,24R,25S)-18,19,20,22,24-pentaacetyloxy-25-hydroxy-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-21-yl]methyl benzoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H49NO18/c1-20-21(2)37(50)60-35-33(57-23(4)46)36(59-25(6)48)42(61-26(7)49)29(18-54-38(51)27-14-11-10-12-15-27)32(56-22(3)45)30-34(58-24(5)47)43(42,41(35,9)53)62-40(30,8)19-55-39(52)28-16-13-17-44-31(20)28/h10-17,20-21,29-30,32-36,53H,18-19H2,1-9H3/t20-,21+,29+,30+,32+,33-,34+,35-,36-,40-,41-,42-,43-/m0/s1
InChI Key JNMRCLVLCNFNNP-VNNJEQTMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H49NO18
Molecular Weight 867.80 g/mol
Exact Mass 867.29496371 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 2.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,13S,14R,17S,18S,19S,20S,21R,22R,23R,24R,25S)-18,19,20,22,24-pentaacetyloxy-25-hydroxy-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-21-yl]methyl benzoate

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
CHEMBL1951 P21397 Monoamine oxidase A 99.36% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.93% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.14% 86.33%
CHEMBL2581 P07339 Cathepsin D 97.57% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 92.91% 81.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.87% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 92.55% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.21% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.61% 82.69%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.33% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.95% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.37% 90.00%
CHEMBL5028 O14672 ADAM10 86.35% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.91% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.66% 89.34%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.32% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.29% 93.10%
CHEMBL2535 P11166 Glucose transporter 83.11% 98.75%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.22% 96.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.08% 97.09%
CHEMBL3891 P07384 Calpain 1 81.25% 93.04%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.64% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.64% 95.50%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 80.27% 87.67%

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.
There are no matching plants.

Cross-Links

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PubChem 163056512
LOTUS LTS0083375
wikiData Q105132005