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[16-[6-(Hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-piperidine]-3'-yl] acetate

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 d3a51967-166a-4367-b5cc-b66c7f7f6859
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name [16-[6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-piperidine]-3'-yl] acetate
SMILES (Canonical) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC11CCC(CN1)(C)OC(=O)C
SMILES (Isomeric) CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)OC11CCC(CN1)(C)OC(=O)C
InChI InChI=1S/C52H83NO21/c1-21-33-31(74-52(21)15-14-49(5,20-53-52)73-24(4)55)17-29-27-9-8-25-16-26(10-12-50(25,6)28(27)11-13-51(29,33)7)68-48-44(72-47-41(64)38(61)35(58)23(3)67-47)43(71-45-39(62)36(59)30(56)19-65-45)42(32(18-54)69-48)70-46-40(63)37(60)34(57)22(2)66-46/h8,21-23,26-48,53-54,56-64H,9-20H2,1-7H3
InChI Key RBTOZVQNRSYMKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H83NO21
Molecular Weight 1058.20 g/mol
Exact Mass 1057.54575866 g/mol
Topological Polar Surface Area (TPSA) 324.00 Ų
XlogP -1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16-[6-(Hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-piperidine]-3'-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.46% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 98.82% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.61% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.87% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.99% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.35% 100.00%
CHEMBL2581 P07339 Cathepsin D 91.23% 98.95%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.29% 91.24%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.09% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.06% 94.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.95% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 89.24% 98.59%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.07% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.40% 86.33%
CHEMBL5028 O14672 ADAM10 84.80% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.54% 95.50%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 82.77% 89.05%
CHEMBL1937 Q92769 Histone deacetylase 2 82.48% 94.75%
CHEMBL5255 O00206 Toll-like receptor 4 80.91% 92.50%

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 robustum

Cross-Links

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PubChem 163068407
LOTUS LTS0207196
wikiData Q105233347