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methyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

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 4f422179-1fab-4fe2-92f8-5988da4da8a1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name methyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
SMILES (Canonical) CC(=O)OC(C1C(C(=O)CC2C1(C3CCC4(C(OC(=O)CC4(C3=C)O2)C5=CC(OC5=O)O)C)C)(C)C)C(=O)OC
SMILES (Isomeric) CC(=O)O[C@@H]([C@@H]1[C@]2([C@H]3CC[C@]4([C@@H](OC(=O)C[C@@]4(C3=C)O[C@H]2CC(=O)C1(C)C)C5=C[C@@H](OC5=O)O)C)C)C(=O)OC
InChI InChI=1S/C29H36O11/c1-13-16-8-9-27(5)23(15-10-19(32)39-24(15)34)38-20(33)12-29(13,27)40-18-11-17(31)26(3,4)22(28(16,18)6)21(25(35)36-7)37-14(2)30/h10,16,18-19,21-23,32H,1,8-9,11-12H2,2-7H3/t16-,18-,19+,21-,22-,23-,27-,28-,29-/m0/s1
InChI Key YNGKZQFTPBSWLG-XNJZGRLRSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H36O11
Molecular Weight 560.60 g/mol
Exact Mass 560.22576196 g/mol
Topological Polar Surface Area (TPSA) 152.00 Ų
XlogP 1.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (2S)-2-acetyloxy-2-[(1S,3S,7R,8R,9R,12S,13R)-13-[(2R)-2-hydroxy-5-oxo-2H-furan-4-yl]-6,6,8,12-tetramethyl-17-methylidene-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate

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 99.44% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.16% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.64% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.47% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.44% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.81% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.64% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.13% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.78% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.93% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.45% 99.23%
CHEMBL5028 O14672 ADAM10 84.20% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.66% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.98% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.65% 91.07%
CHEMBL2996 Q05655 Protein kinase C delta 82.48% 97.79%
CHEMBL340 P08684 Cytochrome P450 3A4 82.03% 91.19%
CHEMBL204 P00734 Thrombin 81.05% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 80.28% 90.17%

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 162869233
LOTUS LTS0133411
wikiData Q105350920