3-[(1R,4S,6S,9R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one

Details

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Internal ID 4e9f53ca-5230-4b9a-9032-365d1dc9e7a5
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(1R,4S,6S,9R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-one
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC4(C5=O)CCC3(C2)O)C6=CC(=O)OC6)C)C)CO)OC7C(C(C(C(O7)CO)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]4(C5=O)CC[C@@]3(C2)O)C6=CC(=O)OC6)C)C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
InChI InChI=1S/C36H54O13/c1-18-30(49-31-29(42)28(41)27(40)23(16-38)48-31)19(15-37)13-26(46-18)47-21-4-8-34(3)24-6-7-33(2)22(20-12-25(39)45-17-20)5-9-35(24,32(33)43)10-11-36(34,44)14-21/h12,18-19,21-24,26-31,37-38,40-42,44H,4-11,13-17H2,1-3H3/t18-,19+,21+,22-,23-,24?,26+,27-,28+,29-,30-,31+,33-,34-,35-,36+/m1/s1
InChI Key RUFXSPCZRXDLNJ-HVZPNZNUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H54O13
Molecular Weight 694.80 g/mol
Exact Mass 694.35644177 g/mol
Topological Polar Surface Area (TPSA) 202.00 Ų
XlogP 0.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1R,4S,6S,9R,13R,14R)-4-hydroxy-6-[(2R,4S,5S,6R)-4-(hydroxymethyl)-6-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9,13-dimethyl-17-oxo-14-tetracyclo[11.3.1.01,10.04,9]heptadecanyl]-2H-furan-5-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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.83% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 95.46% 100.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.32% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.99% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL2581 P07339 Cathepsin D 90.20% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.94% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.33% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 88.29% 94.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 87.90% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.62% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.54% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.66% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.37% 89.00%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 82.10% 98.46%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.53% 86.92%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.26% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.01% 97.14%

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.
Periploca forrestii

Cross-Links

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PubChem 163187065
LOTUS LTS0081838
wikiData Q105245590