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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-4-hydroxy-6-(hydroxymethyl)-5-(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 a3d1cc93-6a65-46fa-8c70-b2e9b4dd6c04
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-4-hydroxy-6-(hydroxymethyl)-5-(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)OC8C(C(C(CO8)O)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)OC8C(C(C(CO8)O)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(60-40-34(52)32(50)30(48)19(3)56-40)35(53)36(27(15-45)58-41)59-39-33(51)31(49)25(46)16-55-39/h6,17-19,21-41,45-54H,7-16H2,1-5H3
InChI Key YJEDERNKWZNDRS-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 -0.60

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-4-hydroxy-6-(hydroxymethyl)-5-(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 99.02% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.73% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.40% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.94% 100.00%
CHEMBL1914 P06276 Butyrylcholinesterase 93.75% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.65% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 90.97% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.45% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.02% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.57% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.42% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.12% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.48% 96.61%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.52% 92.94%
CHEMBL1871 P10275 Androgen Receptor 84.43% 96.43%
CHEMBL325 Q13547 Histone deacetylase 1 83.95% 95.92%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.94% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.58% 94.45%
CHEMBL2581 P07339 Cathepsin D 83.56% 98.95%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.19% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.67% 94.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.58% 89.05%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.38% 97.36%
CHEMBL5028 O14672 ADAM10 82.03% 97.50%

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 lasiocarpum

Cross-Links

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PubChem 163085567
LOTUS LTS0116849
wikiData Q105349205