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2-[2-(3',6'-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 a426680b-bd90-4bd7-896b-5af029725d42
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(3',6'-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O)O
SMILES (Isomeric) CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O)O
InChI InChI=1S/C44H70O18/c1-17-12-28(47)44(62-38(17)54)18(2)29-26(61-44)14-24-22-7-6-20-13-21(8-10-42(20,4)23(22)9-11-43(24,29)5)57-41-37(60-40-35(53)33(51)30(48)19(3)56-40)36(32(50)27(15-45)58-41)59-39-34(52)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3
InChI Key YGPVRHSBAWKDQT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C44H70O18
Molecular Weight 887.00 g/mol
Exact Mass 886.45621538 g/mol
Topological Polar Surface Area (TPSA) 276.00 Ų
XlogP 0.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(3',6'-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

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 98.99% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.74% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.00% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.94% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.85% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 89.31% 94.75%
CHEMBL1914 P06276 Butyrylcholinesterase 89.26% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.02% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.83% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.27% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.97% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.66% 97.25%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.44% 92.94%
CHEMBL2581 P07339 Cathepsin D 84.33% 98.95%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.05% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.18% 96.77%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.76% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.41% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.98% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.58% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.41% 91.24%

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.
Solanum anguivi
Solanum lasiocarpum

Cross-Links

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PubChem 73798998
LOTUS LTS0080267
wikiData Q105348215