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Chiapenine ES-I

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 070c7ef4-6fcd-41de-b41d-c04cb2d34d20
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
IUPAC Name [(1S,3R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-22,23,25-triacetyloxy-21-(acetyloxymethyl)-20-benzoyloxy-15,26-dihydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] benzoate
SMILES (Canonical) CC(=O)OCC12C(C(C3C(C14C(C(C(C2OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C(CCC7=C(C=CC=N7)C(=O)OCC3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)OC(=O)C(CCC7=C(C=CC=N7)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C48H51NO19/c1-25(50)60-24-47-38(64-28(4)53)34(62-26(2)51)33-36(63-27(3)52)48(47)46(7,59)37(35(65-40(54)29-15-10-8-11-16-29)39(47)66-41(55)30-17-12-9-13-18-30)67-43(57)44(5,58)21-20-32-31(19-14-22-49-32)42(56)61-23-45(33,6)68-48/h8-19,22,33-39,58-59H,20-21,23-24H2,1-7H3/t33-,34-,35+,36-,37+,38-,39+,44?,45+,46+,47-,48+/m1/s1
InChI Key QIADRFASJTYLCV-CSQIADDDSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H51NO19
Molecular Weight 945.90 g/mol
Exact Mass 945.30552840 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 2.90

Synonyms

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CHEMBL505015

2D Structure

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2D Structure of Chiapenine ES-I

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.27% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.72% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.51% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.70% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.92% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.11% 99.23%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 95.01% 82.69%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.61% 81.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.14% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.08% 95.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.21% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.14% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.98% 91.11%
CHEMBL5028 O14672 ADAM10 87.16% 97.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.10% 97.25%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.35% 93.00%
CHEMBL2535 P11166 Glucose transporter 85.28% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.32% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 84.30% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.49% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.24% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.20% 96.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.85% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.65% 94.42%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.32% 92.62%

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 11182206
LOTUS LTS0156700
wikiData Q105221268