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[(6R)-6-[(2S,3R,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-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 f98ab886-acf8-4e26-9cf8-041dcfa9967c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name [(6R)-6-[(2S,3R,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
SMILES (Canonical) CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CCC3(C2CC=C4C3CC(C(C4(C)C)O)OC5C(C(C(C(O5)CO)O)O)O)C)C)C)O)O
SMILES (Isomeric) CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@@H]3C[C@@H]([C@@H](C4(C)C)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C)O)O
InChI InChI=1S/C38H62O12/c1-19(40)50-33(2,3)13-12-26(42)38(9,47)30-22(41)17-37(8)25-11-10-20-21(35(25,6)14-15-36(30,37)7)16-23(31(46)34(20,4)5)48-32-29(45)28(44)27(43)24(18-39)49-32/h10,21-25,27-32,39,41,43-47H,11-18H2,1-9H3/t21-,22+,23-,24+,25+,27+,28-,29+,30-,31-,32+,35-,36+,37-,38-/m0/s1
InChI Key CKGFIOAECMHPPH-ZAIUZNNJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C38H62O12
Molecular Weight 710.90 g/mol
Exact Mass 710.42412741 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 2.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(6R)-6-[(2S,3R,8R,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-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 99.16% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.66% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.82% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.06% 94.45%
CHEMBL2581 P07339 Cathepsin D 91.93% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.00% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.21% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 84.42% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.83% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.61% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.76% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.77% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.33% 93.56%

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 73351036
LOTUS LTS0201210
wikiData Q104962300