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16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one

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 6f05703e-1f2f-4f2b-9e43-adb504c56b36
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 16-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
SMILES (Canonical) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
SMILES (Isomeric) CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)C)OC1
InChI InChI=1S/C45H72O19/c1-18-7-10-45(57-17-18)19(2)30-25(64-45)12-24-22-6-5-20-11-21(8-9-43(20,3)23(22)13-29(49)44(24,30)4)58-40-37(56)35(54)38(28(16-48)61-40)62-42-39(34(53)32(51)27(15-47)60-42)63-41-36(55)33(52)31(50)26(14-46)59-41/h18-28,30-42,46-48,50-56H,5-17H2,1-4H3
InChI Key TWCMWEWZAVFALI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H72O19
Molecular Weight 917.00 g/mol
Exact Mass 916.46678006 g/mol
Topological Polar Surface Area (TPSA) 293.00 Ų
XlogP -0.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[5-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-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 97.59% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.56% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.31% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.33% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 88.96% 92.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.17% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.78% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 85.69% 98.10%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.44% 92.94%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.16% 95.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.44% 97.25%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.58% 97.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.15% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.13% 96.21%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.21% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.13% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.74% 91.24%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.66% 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.
Agave utahensis
Tribulus terrestris

Cross-Links

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PubChem 73981746
LOTUS LTS0084283
wikiData Q105265727