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[(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-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 35de5c55-1315-48ed-b5cb-e1246969ac63
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H72O15/c1-16-20(2)33-23(5)35(53-28(10)43)25(7)37(46)41(12,48)18-21(3)34(57-40-32(45)30(49-14)17-22(4)51-40)24(6)36(26(8)39(47)56-33)55-31-19-42(13,50-15)38(27(9)52-31)54-29(11)44/h20-27,30-36,38,40,45,48H,16-19H2,1-15H3/t20-,21-,22?,23-,24+,25+,26+,27?,30?,31?,32?,33+,34-,35-,36-,38?,40?,41-,42?/m0/s1
InChI Key CXXKZMVJSGYTIN-FGJDRFTPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H72O15
Molecular Weight 817.00 g/mol
Exact Mass 816.48712159 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3S,4S,5R,7S,9S,10S,11R,12S,13R)-12-(5-acetyloxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-2-[(2S)-butan-2-yl]-7-hydroxy-10-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-6,14-dioxo-oxacyclotetradec-4-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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.12% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.79% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.52% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.17% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.49% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.35% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 90.79% 94.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.28% 95.89%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.45% 94.80%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.96% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.45% 89.00%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 86.29% 92.78%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.16% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 84.78% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.81% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.75% 97.09%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.80% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.68% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.94% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 80.70% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.40% 99.17%
CHEMBL4208 P20618 Proteasome component C5 80.37% 90.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.09% 97.79%

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 163062676
LOTUS LTS0219665
wikiData Q104972176