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2-[2-(5',8-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 7b896269-e400-4942-b7c3-bca22bf405ee
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(5',8-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)(C)O)C)O)C)C)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)(C)O)C)O)C)C)CO)O)O)O)O
InChI InChI=1S/C39H62O14/c1-18-27(41)29(43)30(44)33(49-18)52-32-28(42)25(16-40)51-34(31(32)45)50-21-8-10-36(4)20(14-21)6-7-22-23(36)9-11-37(5)24(22)15-26-39(37,47)19(2)38(53-26)13-12-35(3,46)17-48-38/h6,18-19,21-34,40-47H,7-17H2,1-5H3
InChI Key BSDDPSKDLBDRSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O14
Molecular Weight 754.90 g/mol
Exact Mass 754.41395665 g/mol
Topological Polar Surface Area (TPSA) 217.00 Ų
XlogP 0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(5',8-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-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-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 98.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.59% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.80% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.65% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 95.09% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.16% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.86% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.25% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.85% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.28% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.22% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.37% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.03% 91.03%
CHEMBL1914 P06276 Butyrylcholinesterase 84.92% 95.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.31% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.24% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.32% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.23% 97.53%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.20% 97.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.82% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 81.09% 91.49%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.78% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.74% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.64% 93.04%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.06% 94.00%

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.
Dioscorea bulbifera

Cross-Links

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PubChem 75080483
LOTUS LTS0150846
wikiData Q104945180