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(1S,2S,5R,6S,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

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 a412d103-5ba3-40d1-b850-e62878f36afd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name (1S,2S,5R,6S,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O14/c1-19-27(44)29(46)30(47)32(51-19)53-31-28(45)22(42)18-50-33(31)52-25-12-14-37(6)21-17-24(43)41-34(48)55-39(8,26-11-13-35(2,3)54-26)40(41,49)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5/h17,19-20,22-33,42-47,49H,9-16,18H2,1-8H3/t19-,20-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,37-,38+,39+,40+,41-/m1/s1
InChI Key BFKYDOKHTDKQNR-JPIIQRDZSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,5R,6S,9S,10S,13S,16S,18R)-16-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[(2S)-5,5-dimethyloxolan-2-yl]-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

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
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.01% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.78% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.73% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.84% 89.00%
CHEMBL240 Q12809 HERG 90.47% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.29% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.24% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.49% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL4208 P20618 Proteasome component C5 86.00% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.04% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 84.03% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.43% 97.33%
CHEMBL325 Q13547 Histone deacetylase 1 81.08% 95.92%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.06% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 80.71% 95.93%

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 163194715
LOTUS LTS0220874
wikiData Q104934347