16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one

Details

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Internal ID ef4350ba-9a6d-4e71-a5f7-041312133419
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-one
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(=O)C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)C)OC1
InChI InChI=1S/C39H62O13/c1-17-6-11-39(47-16-17)18(2)28-26(52-39)14-23-21-13-25(41)24-12-20(7-9-37(24,4)22(21)8-10-38(23,28)5)49-36-34(32(45)30(43)27(15-40)50-36)51-35-33(46)31(44)29(42)19(3)48-35/h17-24,26-36,40,42-46H,6-16H2,1-5H3
InChI Key FYRWUOIGVXELML-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H62O13
Molecular Weight 738.90 g/mol
Exact Mass 738.41904203 g/mol
Topological Polar Surface Area (TPSA) 194.00 Ų
XlogP 2.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-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 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.72% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.93% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.13% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.92% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.94% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.69% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.87% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 88.75% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 88.45% 93.04%
CHEMBL237 P41145 Kappa opioid receptor 87.19% 98.10%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.00% 95.50%
CHEMBL2581 P07339 Cathepsin D 86.95% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.05% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.51% 95.93%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.50% 96.77%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.65% 96.21%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 82.38% 92.32%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.33% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 81.85% 95.58%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.26% 86.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.45% 95.56%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.22% 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 incanum

Cross-Links

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PubChem 162966434
LOTUS LTS0204350
wikiData Q105004673